PC-Compound ::= {
  id {
    id cid 8256782
  },
  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 {
      o,
      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,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      8,
      8,
      9,
      11,
      11,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      26,
      26,
      27,
      27,
      28,
      29,
      29,
      29
    },
    aid2 {
      10,
      12,
      21,
      29,
      8,
      10,
      31,
      7,
      9,
      7,
      11,
      12,
      10,
      9,
      15,
      16,
      13,
      30,
      14,
      17,
      18,
      22,
      23,
      19,
      32,
      20,
      33,
      21,
      34,
      24,
      35,
      20,
      36,
      37,
      25,
      26,
      38,
      27,
      39,
      25,
      40,
      41,
      28,
      42,
      28,
      43,
      44,
      45,
      46,
      47
    },
    order {
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 6,
      ltop 7,
      lbottom 12,
      right 11,
      rtop 13,
      rbottom 30,
      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 {
            { -65, 10, -4 },
            { 17678, 10, -4 },
            { -48761, 10, -4 },
            { 802, 10, -4 },
            { 4847, 10, -4 },
            { 3918, 10, -4 },
            { 3424, 10, -4 },
            { 2329, 10, -4 },
            { 4335, 10, -4 },
            { 1213, 10, -4 },
            { -7871, 10, -4 },
            { 17027, 10, -4 },
            { -20922, 10, -4 },
            { 2939, 10, -3 },
            { 1835, 10, -4 },
            { 5861, 10, -4 },
            { -28678, 10, -4 },
            { -25267, 10, -4 },
            { 337, 10, -3 },
            { 5381, 10, -4 },
            { -41058, 10, -4 },
            { 36159, 10, -4 },
            { 33815, 10, -4 },
            { -37645, 10, -4 },
            { -4554, 10, -3 },
            { 47802, 10, -4 },
            { 4546, 10, -3 },
            { 52454, 10, -4 },
            { -61292, 10, -4 },
            { -827, 10, -3 },
            { -659, 10, -4 },
            { 271, 10, -4 },
            { 7434, 10, -4 },
            { -2527, 10, -3 },
            { -19209, 10, -4 },
            { 3, 10, -1 },
            { 6576, 10, -4 },
            { 32588, 10, -4 },
            { 28422, 10, -4 },
            { -41123, 10, -4 },
            { -55039, 10, -4 },
            { 53244, 10, -4 },
            { 4908, 10, -3 },
            { 61518, 10, -4 },
            { -67975, 10, -4 },
            { -66082, 10, -4 },
            { -59967, 10, -4 }
          },
          y {
            { -766, 10, -3 },
            { -3551, 10, -3 },
            { -804, 10, -3 },
            { 14725, 10, -4 },
            { 671, 10, -3 },
            { -16627, 10, -4 },
            { -2288, 10, -4 },
            { 24433, 10, -4 },
            { 20288, 10, -4 },
            { 1248, 10, -4 },
            { -22227, 10, -4 },
            { -23655, 10, -4 },
            { -15469, 10, -4 },
            { -16094, 10, -4 },
            { 37987, 10, -4 },
            { 29996, 10, -4 },
            { -15006, 10, -4 },
            { -9656, 10, -4 },
            { 47562, 10, -4 },
            { 43575, 10, -4 },
            { -8586, 10, -4 },
            { -9852, 10, -4 },
            { -15498, 10, -4 },
            { -3236, 10, -4 },
            { -2702, 10, -4 },
            { -2736, 10, -4 },
            { -8382, 10, -4 },
            { -2001, 10, -4 },
            { -1301, 10, -4 },
            { -32719, 10, -4 },
            { 17756, 10, -4 },
            { 4117, 10, -3 },
            { 27038, 10, -4 },
            { -19602, 10, -4 },
            { -9999, 10, -4 },
            { 58128, 10, -4 },
            { 51041, 10, -4 },
            { -10383, 10, -4 },
            { -20451, 10, -4 },
            { 1348, 10, -4 },
            { 2446, 10, -4 },
            { 2238, 10, -4 },
            { -7807, 10, -4 },
            { 3543, 10, -4 },
            { -6316, 10, -4 },
            { -1827, 10, -4 },
            { 9315, 10, -4 }
          },
          z {
            { -22542, 10, -4 },
            { 7179, 10, -4 },
            { -15137, 10, -4 },
            { -17054, 10, -4 },
            { 9535, 10, -4 },
            { 3712, 10, -4 },
            { 299, 10, -4 },
            { -7111, 10, -4 },
            { 6065, 10, -4 },
            { -14263, 10, -4 },
            { 6875, 10, -4 },
            { 4092, 10, -4 },
            { 7225, 10, -4 },
            { 1024, 10, -4 },
            { -10428, 10, -4 },
            { 16016, 10, -4 },
            { -4266, 10, -4 },
            { 19046, 10, -4 },
            { -418, 10, -4 },
            { 1279, 10, -3 },
            { -3928, 10, -4 },
            { 11324, 10, -4 },
            { -1205, 10, -3 },
            { 19385, 10, -4 },
            { 7899, 10, -4 },
            { 8438, 10, -4 },
            { -14935, 10, -4 },
            { -469, 10, -3 },
            { -14082, 10, -4 },
            { 9724, 10, -4 },
            { -26639, 10, -4 },
            { -20698, 10, -4 },
            { 2636, 10, -3 },
            { -13512, 10, -4 },
            { 28064, 10, -4 },
            { -2904, 10, -4 },
            { 20588, 10, -4 },
            { 21568, 10, -4 },
            { -20071, 10, -4 },
            { 28598, 10, -4 },
            { 8866, 10, -4 },
            { 16413, 10, -4 },
            { -25159, 10, -4 },
            { -6938, 10, -4 },
            { -6999, 10, -4 },
            { -23913, 10, -4 },
            { -11737, 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 "007DFD0E00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1072015, 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 { 45704, 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 {
                "10006869 2 18194681458296621570",
                "10764073 3 15766710182306525252",
                "10930396 42 18194088977123909528",
                "11578080 2 13683814140660317186",
                "11582403 64 15549660359386777624",
                "12156800 1 17466747573604862673",
                "12166972 35 18059568127364287431",
                "12516196 113 18411419513930791983",
                "12788726 201 18334861563492867994",
                "13004483 165 18193276291253157539",
                "13132413 78 18338251387473536435",
                "13134695 92 18411422825656214117",
                "133893 2 17759782029569347094",
                "13726171 33 15286466640646517391",
                "13911987 19 18261125088045582646",
                "14068700 675 18130774664836856833",
                "14081887 123 18194121820021396432",
                "14955137 171 18193587607462661482",
                "15131766 46 16126374953680162426",
                "15439362 3 18122902290078240553",
                "1601671 61 18334296465571125674",
                "17138139 8 17184426991080319813",
                "17980427 23 17703517661765571657",
                "1813 80 18342745121650711860",
                "19315092 285 13727878572525289761",
                "20600515 1 18196117571170349326",
                "20642791 239 17678481833609447804",
                "21641784 216 18116450162688487084",
                "21860390 5 18271525411102112796",
                "23558518 356 17614275568126215618",
                "23559900 14 18266168604017023827",
                "283562 15 18336551491453519218",
                "3493558 16 17458632176642223629",
                "350125 39 17901684965933278987",
                "35225 105 17550116865579701352",
                "465052 167 12535342436889263959",
                "469060 322 18335713693758275744",
                "484985 159 14969046301125708238",
                "5171179 24 18272074007296664073",
                "532947 4 18195244653411513616",
                "70251023 43 18050566236020335227",
                "7164475 11 18121217580798331058",
                "81228 2 17898867746327270778"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 56924, 10, -2 },
                { 916, 10, -2 },
                { 471, 10, -2 },
                { 184, 10, -2 },
                { 469, 10, -2 },
                { 748, 10, -2 },
                { 21, 10, -2 },
                { -586, 10, -2 },
                { 205, 10, -2 },
                { -196, 10, -2 },
                { -93, 10, -2 },
                { 79, 10, -2 },
                { 18, 10, -2 },
                { 29, 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 { 1262447, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3016, 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,
            19,
            23,
            10,
            25,
            15,
            8,
            28,
            32,
            18,
            11,
            6,
            33,
            22,
            29,
            3,
            13,
            17,
            31,
            12,
            24,
            9,
            26,
            16,
            34,
            5,
            27,
            7,
            21,
            36,
            20,
            30,
            4,
            14,
            35,
            2
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "44",
        "1 -0.57",
        "10 0.63",
        "11 -0.18",
        "12 0.47",
        "13 0.03",
        "14 0.09",
        "15 -0.15",
        "16 -0.15",
        "17 -0.15",
        "18 -0.15",
        "19 -0.15",
        "2 -0.57",
        "20 -0.15",
        "21 0.08",
        "22 -0.15",
        "23 -0.15",
        "24 -0.15",
        "25 -0.15",
        "26 -0.15",
        "27 -0.15",
        "28 -0.15",
        "29 0.28",
        "3 -0.36",
        "30 0.15",
        "31 0.37",
        "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 -0.55",
        "40 0.15",
        "41 0.15",
        "42 0.15",
        "43 0.15",
        "44 0.15",
        "5 -0.63",
        "6 0.03",
        "7 0.44",
        "8 0.12",
        "9 0.18"
      }
    },
    {
      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 { 5, 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 {
        "9",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 donor",
        "1 5 acceptor",
        "6 13 17 18 21 24 25 rings",
        "6 14 22 23 26 27 28 rings",
        "6 4 5 7 8 9 10 rings",
        "6 8 9 15 16 19 20 rings"
      }
    }
  },
  count {
    heavy-atom 29,
    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
  }
}