PC-Compound ::= {
  id {
    id cid 54664479
  },
  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
    },
    element {
      o,
      o,
      o,
      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,
      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,
      1,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      13,
      14,
      14,
      14,
      15,
      15,
      17,
      17,
      17,
      18,
      18,
      18,
      19,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      23,
      23,
      23,
      24,
      24,
      24,
      25,
      25,
      25,
      26,
      26,
      27,
      28,
      28,
      28,
      29,
      29
    },
    aid2 {
      15,
      56,
      16,
      22,
      7,
      8,
      12,
      11,
      13,
      22,
      16,
      23,
      50,
      9,
      11,
      30,
      10,
      13,
      31,
      10,
      15,
      32,
      16,
      33,
      34,
      35,
      14,
      36,
      37,
      21,
      17,
      18,
      38,
      39,
      40,
      20,
      41,
      42,
      19,
      43,
      44,
      20,
      47,
      48,
      45,
      46,
      26,
      49,
      27,
      24,
      25,
      51,
      28,
      54,
      55,
      29,
      52,
      53,
      27,
      57,
      58,
      29,
      59,
      60,
      61,
      62
    },
    order {
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 7,
      above 4,
      top 11,
      bottom 9,
      below 30,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 8,
      above 4,
      top 10,
      bottom 13,
      below 31,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 7,
      top 10,
      bottom 15,
      below 32,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 8,
      top 9,
      bottom 16,
      below 33,
      parity clockwise,
      type tetrahedral
    }
  },
  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
      },
      conformers {
        {
          x {
            { -8931, 10, -4 },
            { -2511, 10, -3 },
            { 5525, 10, -4 },
            { 17338, 10, -4 },
            { 5081, 10, -4 },
            { -24563, 10, -4 },
            { 14864, 10, -4 },
            { 4529, 10, -4 },
            { 1471, 10, -4 },
            { -473, 10, -3 },
            { 13138, 10, -4 },
            { 29131, 10, -4 },
            { 1246, 10, -4 },
            { 33642, 10, -4 },
            { 3624, 10, -4 },
            { -19143, 10, -4 },
            { 46168, 10, -4 },
            { 37931, 10, -4 },
            { 46017, 10, -4 },
            { 51418, 10, -4 },
            { -5185, 10, -4 },
            { 2278, 10, -4 },
            { -38314, 10, -4 },
            { -47223, 10, -4 },
            { -40106, 10, -4 },
            { -8437, 10, -4 },
            { -5109, 10, -4 },
            { -45355, 10, -4 },
            { -41195, 10, -4 },
            { 22754, 10, -4 },
            { 4185, 10, -4 },
            { -4796, 10, -4 },
            { -4278, 10, -4 },
            { 8708, 10, -4 },
            { 22969, 10, -4 },
            { 27711, 10, -4 },
            { 37315, 10, -4 },
            { 25645, 10, -4 },
            { 10269, 10, -4 },
            { 7957, 10, -4 },
            { 44049, 10, -4 },
            { 53664, 10, -4 },
            { 44314, 10, -4 },
            { 29435, 10, -4 },
            { 62357, 10, -4 },
            { 47733, 10, -4 },
            { 39584, 10, -4 },
            { 54066, 10, -4 },
            { -8205, 10, -4 },
            { -18825, 10, -4 },
            { -41677, 10, -4 },
            { -32004, 10, -4 },
            { -49487, 10, -4 },
            { -57703, 10, -4 },
            { -4481, 10, -3 },
            { -7365, 10, -4 },
            { -13759, 10, -4 },
            { -7535, 10, -4 },
            { -545, 10, -2 },
            { -3745, 10, -3 },
            { -31532, 10, -4 },
            { -48424, 10, -4 }
          },
          y {
            { -12112, 10, -4 },
            { 6227, 10, -4 },
            { 46526, 10, -4 },
            { -1817, 10, -4 },
            { 23165, 10, -4 },
            { -8568, 10, -4 },
            { 7768, 10, -4 },
            { -1829, 10, -4 },
            { 2469, 10, -4 },
            { -5173, 10, -4 },
            { 2207, 10, -3 },
            { 593, 10, -4 },
            { 11573, 10, -4 },
            { -12094, 10, -4 },
            { -6897, 10, -4 },
            { -1707, 10, -4 },
            { -10143, 10, -4 },
            { -23106, 10, -4 },
            { -32672, 10, -4 },
            { -243, 10, -2 },
            { 12422, 10, -4 },
            { 35992, 10, -4 },
            { -7181, 10, -4 },
            { -17677, 10, -4 },
            { -9994, 10, -4 },
            { 2525, 10, -3 },
            { 3657, 10, -3 },
            { -30159, 10, -4 },
            { -25198, 10, -4 },
            { 757, 10, -3 },
            { -9915, 10, -4 },
            { 10791, 10, -4 },
            { -16018, 10, -4 },
            { 28606, 10, -4 },
            { 2634, 10, -3 },
            { 8598, 10, -4 },
            { 3955, 10, -4 },
            { -1589, 10, -3 },
            { -15227, 10, -4 },
            { -1433, 10, -4 },
            { -5056, 10, -4 },
            { -4218, 10, -4 },
            { -19096, 10, -4 },
            { -28149, 10, -4 },
            { -24463, 10, -4 },
            { -28323, 10, -4 },
            { -40657, 10, -4 },
            { -37419, 10, -4 },
            { 3589, 10, -4 },
            { -15401, 10, -4 },
            { 2931, 10, -4 },
            { -6045, 10, -4 },
            { -5498, 10, -4 },
            { -14477, 10, -4 },
            { -19548, 10, -4 },
            { -17984, 10, -4 },
            { 25496, 10, -4 },
            { 46299, 10, -4 },
            { -36162, 10, -4 },
            { -36497, 10, -4 },
            { -29564, 10, -4 },
            { -28115, 10, -4 }
          },
          z {
            { 39444, 10, -4 },
            { 16712, 10, -4 },
            { 812, 10, -4 },
            { 7111, 10, -4 },
            { 283, 10, -4 },
            { -1254, 10, -4 },
            { 17953, 10, -4 },
            { -138, 10, -4 },
            { 23636, 10, -4 },
            { 11738, 10, -4 },
            { 1253, 10, -3 },
            { -1016, 10, -4 },
            { -6505, 10, -4 },
            { -8038, 10, -4 },
            { 35537, 10, -4 },
            { 948, 10, -3 },
            { -16524, 10, -4 },
            { 1606, 10, -4 },
            { -7097, 10, -4 },
            { -18704, 10, -4 },
            { -18264, 10, -4 },
            { -4654, 10, -4 },
            { -5374, 10, -4 },
            { 1147, 10, -4 },
            { -20245, 10, -4 },
            { -23868, 10, -4 },
            { -17591, 10, -4 },
            { -7432, 10, -4 },
            { -21283, 10, -4 },
            { 25555, 10, -4 },
            { -7533, 10, -4 },
            { 2704, 10, -3 },
            { 13559, 10, -4 },
            { 20148, 10, -4 },
            { 10151, 10, -4 },
            { -8369, 10, -4 },
            { 5496, 10, -4 },
            { -14542, 10, -4 },
            { 32999, 10, -4 },
            { 43978, 10, -4 },
            { -25981, 10, -4 },
            { -11134, 10, -4 },
            { 9578, 10, -4 },
            { 6317, 10, -4 },
            { -19096, 10, -4 },
            { -2821, 10, -3 },
            { -10973, 10, -4 },
            { -1398, 10, -4 },
            { -23778, 10, -4 },
            { -6115, 10, -4 },
            { -2838, 10, -4 },
            { -26448, 10, -4 },
            { -23729, 10, -4 },
            { 609, 10, -4 },
            { 11658, 10, -4 },
            { 47034, 10, -4 },
            { -33311, 10, -4 },
            { -21696, 10, -4 },
            { -7818, 10, -4 },
            { -3245, 10, -4 },
            { -2406, 10, -3 },
            { -28971, 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 "03421D1F00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 678894, 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 { 50752, 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 {
                "10764073 3 12030972191353381244",
                "11387372 6 16339793209394255862",
                "11477941 20 18044682848821598852",
                "11578080 2 17916566666746781320",
                "12293681 25 17840550796578148308",
                "12422481 6 13470418746408903902",
                "12633257 1 15482116102120565231",
                "12788726 201 18043809771236531002",
                "12969540 37 17916290809508107022",
                "13009979 54 18059871579224311361",
                "131258 38 16699741692235894166",
                "13135754 10 16127271974204988718",
                "13149001 5 17387707221393783747",
                "13583140 156 16054599937824126259",
                "13911987 19 17756459258676510156",
                "14178342 30 11383837116866177965",
                "14251757 17 16226626185273510294",
                "14955137 171 18190201047857266793",
                "15163728 17 10881688957711524022",
                "15475509 8 18337099074356607117",
                "17909252 39 18120378910912827447",
                "1813 80 18410567418241680767",
                "18603816 31 17253995252407821190",
                "20775530 9 18273211993246759022",
                "21401589 2 10665525005776285814",
                "22620623 9 18263641758154366900",
                "229495 10 16844707820643992064",
                "23419403 2 17415810601187034968",
                "23559900 14 18129651019825033935",
                "2838139 119 12685088202752629542",
                "3027735 51 18047478824570098938",
                "376196 1 17178816638494344105",
                "394222 165 13899357113144488475",
                "4017518 198 17548987002495101164",
                "46194498 28 17972589159551921751",
                "469060 322 18269285582000942262",
                "484985 159 17484252851112676678",
                "497634 4 17631186199528462894",
                "6786 2 17116924621844064397",
                "70251023 43 18336838502611542726"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 56426, 10, -2 },
                { 846, 10, -2 },
                { 453, 10, -2 },
                { 309, 10, -2 },
                { 92, 10, -2 },
                { 375, 10, -2 },
                { 265, 10, -2 },
                { -1303, 10, -2 },
                { -577, 10, -2 },
                { 5, 10, -1 },
                { -263, 10, -2 },
                { -49, 10, -2 },
                { -26, 10, -2 },
                { 76, 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 { 1212424, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3119, 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,
            11,
            17,
            7,
            16,
            2,
            12,
            20,
            10,
            15,
            19,
            3,
            6,
            8,
            9,
            5,
            14,
            18,
            13,
            4
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "24",
        "1 -0.68",
        "10 0.06",
        "11 0.3",
        "12 0.27",
        "13 -0.03",
        "15 0.28",
        "16 0.57",
        "2 -0.57",
        "21 -0.15",
        "22 0.62",
        "23 0.3",
        "26 -0.15",
        "27 -0.14",
        "3 -0.57",
        "4 -0.81",
        "49 0.15",
        "5 -0.47",
        "50 0.37",
        "56 0.4",
        "57 0.15",
        "58 0.15",
        "6 -0.73",
        "7 0.27",
        "8 0.41"
      }
    },
    {
      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 { 88, 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 1 acceptor",
        "1 1 donor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 cation",
        "1 6 donor",
        "5 14 17 18 19 20 rings",
        "5 23 24 25 28 29 rings",
        "6 5 13 21 22 26 27 rings",
        "8 4 5 7 8 9 10 11 13 rings"
      }
    }
  },
  count {
    heavy-atom 29,
    atom-chiral 4,
    atom-chiral-def 4,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}