PC-Compounds ::= {
  {
    id {
      id cid 16441
    },
    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
      },
      element {
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        11
      },
      aid2 {
        11,
        3,
        4,
        6,
        12,
        5,
        13,
        14,
        8,
        15,
        16,
        7,
        17,
        18,
        9,
        10,
        8,
        11,
        19,
        20,
        21,
        22,
        23,
        24,
        25
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 2,
        above 3,
        top 4,
        bottom 6,
        below 12,
        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
        },
        conformers {
          {
            x {
              { -39407, 10, -4 },
              { 11037, 10, -4 },
              { 3418, 10, -4 },
              { 4986, 10, -4 },
              { -11412, 10, -4 },
              { 25617, 10, -4 },
              { -1732, 10, -3 },
              { -10041, 10, -4 },
              { 34993, 10, -4 },
              { 30037, 10, -4 },
              { -31908, 10, -4 },
              { 9821, 10, -4 },
              { 4149, 10, -4 },
              { 7741, 10, -4 },
              { 8594, 10, -4 },
              { 8156, 10, -4 },
              { -16832, 10, -4 },
              { -12561, 10, -4 },
              { -14821, 10, -4 },
              { 32779, 10, -4 },
              { 33976, 10, -4 },
              { 45459, 10, -4 },
              { 40639, 10, -4 },
              { 23306, 10, -4 },
              { -35896, 10, -4 }
            },
            y {
              { 6125, 10, -4 },
              { 384, 10, -4 },
              { 11487, 10, -4 },
              { -13414, 10, -4 },
              { 11527, 10, -4 },
              { 807, 10, -4 },
              { -2234, 10, -4 },
              { -13491, 10, -4 },
              { 3397, 10, -4 },
              { -103, 10, -3 },
              { -3558, 10, -4 },
              { 2149, 10, -4 },
              { 10162, 10, -4 },
              { 21316, 10, -4 },
              { -20661, 10, -4 },
              { -17148, 10, -4 },
              { 1783, 10, -3 },
              { 16139, 10, -4 },
              { -23251, 10, -4 },
              { 13074, 10, -4 },
              { -4417, 10, -4 },
              { 3564, 10, -4 },
              { -698, 10, -4 },
              { -2881, 10, -4 },
              { -13841, 10, -4 }
            },
            z {
              { 551, 10, -4 },
              { 3371, 10, -4 },
              { -398, 10, -3 },
              { 192, 10, -4 },
              { -106, 10, -4 },
              { -22, 10, -4 },
              { 313, 10, -4 },
              { 312, 10, -4 },
              { 11396, 10, -4 },
              { -12552, 10, -4 },
              { 523, 10, -4 },
              { 14159, 10, -4 },
              { -14858, 10, -4 },
              { -1718, 10, -4 },
              { 7603, 10, -4 },
              { -9619, 10, -4 },
              { -7256, 10, -4 },
              { 9783, 10, -4 },
              { 374, 10, -4 },
              { 16014, 10, -4 },
              { 18998, 10, -4 },
              { 8179, 10, -4 },
              { -14846, 10, -4 },
              { -2085, 10, -3 },
              { 681, 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 "0000403900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 105981, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 10148, 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 {
                  "10130415 120 17821723953233106768",
                  "10219947 1 18260268542516715677",
                  "11062470 55 16773797012896044833",
                  "11132069 177 18412542119750296609",
                  "11543360 7 15841256125924476349",
                  "12032990 46 18339371841541507431",
                  "14325111 11 18411982472584534395",
                  "14993402 34 18187653517421231053",
                  "15310529 11 16226042310059794942",
                  "15775835 57 18408881849957814610",
                  "16945 1 18408606967460425967",
                  "17846911 113 18412255138430418337",
                  "18186145 218 17846224332021793705",
                  "19026448 4 16845293851819615943",
                  "19026448 5 16081370769342968315",
                  "193761 8 17688589360113490807",
                  "20201158 50 17918280848408123718",
                  "20279233 1 17989209265389484774",
                  "20645464 45 18059567018740420746",
                  "20645476 183 17459485496745160054",
                  "20645477 70 16486980557131652878",
                  "23235685 24 18408882936473692495",
                  "23402539 116 18201142313428536548",
                  "23463225 33 18114739343869958994",
                  "23552423 10 17680996502089664596",
                  "23559900 14 18342746239144003732",
                  "2748010 2 18120092775754156127",
                  "369184 2 16056884640981397942",
                  "528886 8 18409727370009700339",
                  "53812653 166 18342731927310790065"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 22051, 10, -2 },
                  { 582, 10, -2 },
                  { 125, 10, -2 },
                  { 9, 10, -1 },
                  { 111, 10, -2 },
                  { 13, 10, -2 },
                  { -5, 10, -2 },
                  { -66, 10, -2 },
                  { 41, 10, -2 },
                  { 34, 10, -2 },
                  { -3, 10, -2 },
                  { -88, 10, -2 },
                  { -3, 10, -2 },
                  { 14, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 440158, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1296, 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 {
              1,
              4,
              2,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "14",
          "1 -0.57",
          "10 -0.3",
          "11 0.5",
          "19 0.15",
          "2 0.14",
          "23 0.15",
          "24 0.15",
          "25 0.06",
          "4 0.14",
          "5 0.14",
          "6 -0.28",
          "7 -0.12",
          "8 -0.29",
          "9 0.14"
        }
      },
      {
        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 { 28, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "2",
          "1 1 acceptor",
          "6 2 3 4 5 7 8 rings"
        }
      }
    },
    count {
      heavy-atom 11,
      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 1
    }
  }
}