PC-Compound ::= {
  id {
    id cid 69531457
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      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,
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      5,
      5,
      6,
      7,
      7,
      7,
      8,
      9,
      9,
      10,
      10,
      11,
      12,
      12,
      12,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      15,
      16,
      16,
      17,
      17,
      17
    },
    aid2 {
      6,
      14,
      8,
      17,
      18,
      36,
      18,
      6,
      7,
      8,
      9,
      12,
      19,
      20,
      10,
      11,
      13,
      11,
      21,
      22,
      23,
      24,
      25,
      16,
      26,
      15,
      27,
      28,
      29,
      30,
      31,
      18,
      32,
      33,
      34,
      35
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 13,
      ltop 9,
      lbottom 26,
      right 16,
      rtop 18,
      rbottom 32,
      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
      },
      conformers {
        {
          x {
            { 798, 10, -4 },
            { -37749, 10, -4 },
            { 48258, 10, -4 },
            { 46351, 10, -4 },
            { -18545, 10, -4 },
            { -4723, 10, -4 },
            { -27248, 10, -4 },
            { -24269, 10, -4 },
            { 3374, 10, -4 },
            { -16171, 10, -4 },
            { -235, 10, -3 },
            { -319, 10, -2 },
            { 17837, 10, -4 },
            { 4585, 10, -4 },
            { 16261, 10, -4 },
            { 26889, 10, -4 },
            { -42725, 10, -4 },
            { 41325, 10, -4 },
            { -36003, 10, -4 },
            { -22203, 10, -4 },
            { -19897, 10, -4 },
            { 378, 10, -3 },
            { -23477, 10, -4 },
            { -37743, 10, -4 },
            { -38261, 10, -4 },
            { 2116, 10, -3 },
            { 7371, 10, -4 },
            { -3853, 10, -4 },
            { 19304, 10, -4 },
            { 24823, 10, -4 },
            { 13631, 10, -4 },
            { 23833, 10, -4 },
            { -53609, 10, -4 },
            { -40734, 10, -4 },
            { -39043, 10, -4 },
            { 57951, 10, -4 }
          },
          y {
            { 17525, 10, -4 },
            { -9837, 10, -4 },
            { -12126, 10, -4 },
            { -3131, 10, -4 },
            { 4041, 10, -4 },
            { 5233, 10, -4 },
            { 16173, 10, -4 },
            { -848, 10, -3 },
            { -61, 10, -2 },
            { -19812, 10, -4 },
            { -18621, 10, -4 },
            { 20887, 10, -4 },
            { -5147, 10, -4 },
            { 25037, 10, -4 },
            { 33983, 10, -4 },
            { -9011, 10, -4 },
            { -23011, 10, -4 },
            { -7603, 10, -4 },
            { 13978, 10, -4 },
            { 24437, 10, -4 },
            { -29853, 10, -4 },
            { -27585, 10, -4 },
            { 22891, 10, -4 },
            { 30094, 10, -4 },
            { 13422, 10, -4 },
            { -706, 10, -4 },
            { 18482, 10, -4 },
            { 31254, 10, -4 },
            { 40056, 10, -4 },
            { 2801, 10, -3 },
            { 40636, 10, -4 },
            { -13287, 10, -4 },
            { -22222, 10, -4 },
            { -296, 10, -2 },
            { -27157, 10, -4 },
            { -11406, 10, -4 }
          },
          z {
            { 661, 10, -3 },
            { -733, 10, -4 },
            { -12057, 10, -4 },
            { 8821, 10, -4 },
            { 2957, 10, -4 },
            { 4418, 10, -4 },
            { 379, 10, -3 },
            { 717, 10, -4 },
            { 3637, 10, -4 },
            { -64, 10, -4 },
            { 1393, 10, -4 },
            { -9948, 10, -4 },
            { 5124, 10, -4 },
            { -4892, 10, -4 },
            { -1314, 10, -4 },
            { -4116, 10, -4 },
            { -2993, 10, -4 },
            { -1349, 10, -4 },
            { 10037, 10, -4 },
            { 8923, 10, -4 },
            { -177, 10, -3 },
            { 796, 10, -4 },
            { -16635, 10, -4 },
            { -8973, 10, -4 },
            { -14817, 10, -4 },
            { 14482, 10, -4 },
            { -13231, 10, -4 },
            { -8019, 10, -4 },
            { -9885, 10, -4 },
            { 1993, 10, -4 },
            { 6975, 10, -4 },
            { -13611, 10, -4 },
            { -391, 10, -3 },
            { 5528, 10, -4 },
            { -12439, 10, -4 },
            { -10729, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.05.21"
              },
              value sval "0424F74100000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 621858, 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 { 35578, 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 {
                "10493431 412 18126292939441475937",
                "10498660 4 18337675205211172790",
                "10756046 5 18336829796296206493",
                "10989021 7 18338800129622498864",
                "11132069 177 18339923710616279888",
                "11578080 2 17242702451544972260",
                "11680986 33 18046632484004808379",
                "13140716 1 18410583907190978881",
                "14790565 3 17907022772394637073",
                "14955137 171 18121529918977241721",
                "15196674 1 18411138039481387672",
                "15536298 74 18270400619602949912",
                "16945 1 18335412500407354115",
                "20739085 24 18046933708037627267",
                "20871999 31 18408323263427493327",
                "21029758 11 18342171189502850897",
                "21029758 27 18334023812667802363",
                "21339142 51 18336829693053142557",
                "21501502 16 18340214106277227897",
                "22182313 1 18265029483879350421",
                "2334 1 18337950211830485841",
                "23366157 5 17969783179965705548",
                "23402539 116 18339919321312859590",
                "23419403 2 17916563440988808928",
                "23557571 272 18271536316541230414",
                "23559900 14 18341043133390576408",
                "23566358 2 18338230586826090076",
                "2748010 2 18339628019181989353",
                "3071541 250 18268153226298888849",
                "34934 24 18190736444972673528",
                "350125 39 18410016550664492993",
                "4175511 318 18042123159059308381",
                "43471831 8 17473262553592699360",
                "59554788 170 18264208183342855399",
                "59554788 191 18410851075098480317",
                "7364860 26 18125159583128262368",
                "81228 2 18268446658796926226"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 34695, 10, -2 },
                { 775, 10, -2 },
                { 325, 10, -2 },
                { 85, 10, -2 },
                { 524, 10, -2 },
                { 246, 10, -2 },
                { -8, 10, -2 },
                { -396, 10, -2 },
                { -138, 10, -2 },
                { -103, 10, -2 },
                { -48, 10, -2 },
                { 29, 10, -2 },
                { 7, 10, -2 },
                { 32, 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 { 711425, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2009, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.05.21"
          },
          value fval { 8, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.05.21"
          },
          value ivec {
            1,
            6,
            2,
            3,
            10,
            7,
            5,
            8,
            9,
            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 {
        "21",
        "1 -0.36",
        "10 -0.15",
        "11 -0.15",
        "13 -0.18",
        "14 0.28",
        "16 -0.14",
        "17 0.28",
        "18 0.71",
        "2 -0.36",
        "21 0.15",
        "22 0.15",
        "26 0.15",
        "3 -0.65",
        "32 0.15",
        "36 0.5",
        "4 -0.57",
        "5 -0.14",
        "6 0.08",
        "7 0.14",
        "8 0.08",
        "9 0.03"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 6, 10, 0 }
    },
    {
      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 {
        "7",
        "1 1 acceptor",
        "1 12 hydrophobe",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "3 3 4 18 anion",
        "6 5 6 8 9 10 11 rings"
      }
    }
  },
  count {
    heavy-atom 18,
    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
  }
}