PC-Compound ::= {
  id {
    id cid 4794449
  },
  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
    },
    element {
      s,
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      16,
      16,
      16,
      18,
      18,
      19,
      20,
      20,
      20,
      21,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      24,
      25,
      25,
      26
    },
    aid2 {
      10,
      18,
      13,
      14,
      15,
      17,
      12,
      16,
      17,
      12,
      13,
      27,
      15,
      17,
      21,
      14,
      19,
      30,
      11,
      13,
      14,
      12,
      15,
      20,
      28,
      29,
      19,
      22,
      23,
      24,
      31,
      32,
      33,
      34,
      35,
      25,
      36,
      26,
      37,
      38,
      39,
      40,
      26,
      41,
      42
    },
    order {
      single,
      single,
      double,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 10,
      above 1,
      top 11,
      bottom 13,
      below 14,
      parity any,
      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
      },
      conformers {
        {
          x {
            { 14849, 10, -4 },
            { 12487, 10, -4 },
            { 7182, 10, -4 },
            { -4564, 10, -4 },
            { -48196, 10, -4 },
            { -30208, 10, -4 },
            { -9852, 10, -4 },
            { -26609, 10, -4 },
            { 27282, 10, -4 },
            { 6454, 10, -4 },
            { -7861, 10, -4 },
            { -16585, 10, -4 },
            { 3938, 10, -4 },
            { 13536, 10, -4 },
            { -126, 10, -2 },
            { -38768, 10, -4 },
            { -35994, 10, -4 },
            { 31594, 10, -4 },
            { 35937, 10, -4 },
            { -41879, 10, -4 },
            { -32257, 10, -4 },
            { 40827, 10, -4 },
            { 4946, 10, -3 },
            { -50977, 10, -4 },
            { 5424, 10, -3 },
            { 58564, 10, -4 },
            { -14295, 10, -4 },
            { -48209, 10, -4 },
            { -3436, 10, -3 },
            { 31641, 10, -4 },
            { -46619, 10, -4 },
            { -32561, 10, -4 },
            { -24551, 10, -4 },
            { -38508, 10, -4 },
            { -38612, 10, -4 },
            { 37718, 10, -4 },
            { 53009, 10, -4 },
            { -60571, 10, -4 },
            { -52942, 10, -4 },
            { -46349, 10, -4 },
            { 61315, 10, -4 },
            { 69015, 10, -4 }
          },
          y {
            { 606, 10, -4 },
            { -22452, 10, -4 },
            { 14361, 10, -4 },
            { 2732, 10, -3 },
            { 10713, 10, -4 },
            { -3333, 10, -4 },
            { -16121, 10, -4 },
            { 19373, 10, -4 },
            { 7758, 10, -4 },
            { 425, 10, -4 },
            { 4902, 10, -4 },
            { -4808, 10, -4 },
            { -14166, 10, -4 },
            { 8373, 10, -4 },
            { 18292, 10, -4 },
            { -14738, 10, -4 },
            { 8976, 10, -4 },
            { -1864, 10, -4 },
            { 2083, 10, -4 },
            { -23215, 10, -4 },
            { 3226, 10, -3 },
            { -7232, 10, -4 },
            { 802, 10, -4 },
            { -35005, 10, -4 },
            { -8681, 10, -4 },
            { -4632, 10, -4 },
            { -24893, 10, -4 },
            { -10895, 10, -4 },
            { -20754, 10, -4 },
            { 11841, 10, -4 },
            { -17001, 10, -4 },
            { -26994, 10, -4 },
            { 39665, 10, -4 },
            { 35933, 10, -4 },
            { 30847, 10, -4 },
            { -10291, 10, -4 },
            { 3951, 10, -4 },
            { -31577, 10, -4 },
            { -40808, 10, -4 },
            { -41648, 10, -4 },
            { -12872, 10, -4 },
            { -567, 10, -3 }
          },
          z {
            { -14037, 10, -4 },
            { 8917, 10, -4 },
            { 21587, 10, -4 },
            { -5812, 10, -4 },
            { -2353, 10, -4 },
            { 2163, 10, -4 },
            { 6338, 10, -4 },
            { -4359, 10, -4 },
            { 13462, 10, -4 },
            { 1947, 10, -4 },
            { 233, 10, -4 },
            { 2887, 10, -4 },
            { 6131, 10, -4 },
            { 12845, 10, -4 },
            { -3617, 10, -4 },
            { 5302, 10, -4 },
            { -1564, 10, -4 },
            { -8719, 10, -4 },
            { 3952, 10, -4 },
            { -6976, 10, -4 },
            { -8209, 10, -4 },
            { -17795, 10, -4 },
            { 7401, 10, -4 },
            { -3832, 10, -4 },
            { -14239, 10, -4 },
            { -165, 10, -3 },
            { 8736, 10, -4 },
            { 9367, 10, -4 },
            { 1333, 10, -3 },
            { 21692, 10, -4 },
            { -14672, 10, -4 },
            { -1135, 10, -3 },
            { -10474, 10, -4 },
            { -7, 10, -4 },
            { -17009, 10, -4 },
            { -27762, 10, -4 },
            { 17187, 10, -4 },
            { 169, 10, -4 },
            { -12901, 10, -4 },
            { 3534, 10, -4 },
            { -21333, 10, -4 },
            { 1112, 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 "0049285100000003"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 620812, 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 { 5593, 10, -2 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value slist {
                "10411042 1 18192150610933127803",
                "10498660 4 18189332377335913564",
                "11796584 16 18268431227201425854",
                "121448 382 18334021561883367467",
                "12166972 35 17386847386548599727",
                "12236239 1 17022906718166253276",
                "12293681 4 17560529404288781961",
                "12390115 104 18124882253212327913",
                "12403259 226 18270112543224497657",
                "12403260 363 18259984898850591628",
                "12553582 1 18188492497140290987",
                "12623949 98 17486502778019921287",
                "13140716 1 18263086668819694361",
                "13583140 156 17988920054965742950",
                "13782708 43 18059575835971377390",
                "14294032 229 17969216738726379285",
                "14790565 3 17691692177759721537",
                "16087824 20 18335698301471264333",
                "16752209 62 18186521020713828914",
                "17349148 13 17749112205229466494",
                "20775438 99 17186708962886687335",
                "21033650 10 18118430387503920558",
                "21065201 7 18411695470137966250",
                "21267235 1 18335987571212184731",
                "22393880 68 18412820270274932415",
                "23175994 123 17704354351206863808",
                "23366157 5 17244140423617526906",
                "23402539 116 18334294275205961038",
                "23557571 272 18341897385110909959",
                "23559900 14 18413105061156397124",
                "3286 77 17631457919774425947",
                "474 4 16298682598554036388",
                "59755656 215 18409162221429234063",
                "7495541 125 17917150606189026938"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 49552, 10, -2 },
                { 1124, 10, -2 },
                { 29, 10, -1 },
                { 138, 10, -2 },
                { 474, 10, -2 },
                { 6, 10, -2 },
                { 7, 10, -2 },
                { -516, 10, -2 },
                { -279, 10, -2 },
                { -561, 10, -2 },
                { -52, 10, -2 },
                { 133, 10, -2 },
                { 12, 10, -2 },
                { 88, 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 { 1080473, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2707, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 6, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2010.05.05"
          },
          value ivec {
            3,
            8,
            2,
            5,
            1,
            7,
            6,
            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 {
        "30",
        "1 -0.33",
        "10 0.49",
        "11 -0.12",
        "12 0.22",
        "13 0.57",
        "14 0.57",
        "15 0.62",
        "16 0.3",
        "17 0.69",
        "18 0.1",
        "19 0.12",
        "2 -0.57",
        "21 0.3",
        "22 -0.15",
        "23 -0.15",
        "25 -0.15",
        "26 -0.15",
        "27 0.37",
        "3 -0.57",
        "30 0.37",
        "36 0.15",
        "37 0.15",
        "4 -0.57",
        "41 0.15",
        "42 0.15",
        "5 -0.57",
        "6 -0.47",
        "7 -0.54",
        "8 -0.42",
        "9 -0.55"
      }
    },
    {
      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 { 26, 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 {
        "11",
        "1 2 acceptor",
        "1 24 hydrophobe",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 7 donor",
        "1 9 donor",
        "5 7 10 11 12 13 rings",
        "6 1 9 10 14 18 19 rings",
        "6 18 19 22 23 25 26 rings",
        "6 6 8 11 12 15 17 rings"
      }
    }
  },
  count {
    heavy-atom 26,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 8
  }
}