PC-Compounds ::= {
  {
    id {
      id cid 719751
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14
      },
      aid2 {
        2,
        3,
        4,
        12,
        8,
        25,
        6,
        8,
        9,
        12,
        7,
        13,
        14,
        10,
        11,
        15,
        10,
        16,
        11,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        26,
        27,
        28,
        29,
        30,
        31
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 8,
        bottom 9,
        below 12,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 6,
        top 11,
        bottom 10,
        below 15,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 4,
        top 10,
        bottom 5,
        below 16,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
              { -23233, 10, -4 },
              { -32961, 10, -4 },
              { -27093, 10, -4 },
              { -13786, 10, -4 },
              { 2835, 10, -4 },
              { 11344, 10, -4 },
              { 20723, 10, -4 },
              { -925, 10, -4 },
              { 13364, 10, -4 },
              { 10944, 10, -4 },
              { 25641, 10, -4 },
              { -9878, 10, -4 },
              { 4648, 10, -4 },
              { 18377, 10, -4 },
              { 28874, 10, -4 },
              { -2383, 10, -4 },
              { 10266, 10, -4 },
              { 15507, 10, -4 },
              { 824, 10, -3 },
              { 15435, 10, -4 },
              { 3419, 10, -3 },
              { 28706, 10, -4 },
              { -12159, 10, -4 },
              { -9625, 10, -4 },
              { -12917, 10, -4 },
              { 12087, 10, -4 },
              { 41, 10, -4 },
              { -2985, 10, -4 },
              { 23924, 10, -4 },
              { 256, 10, -2 },
              { 11056, 10, -4 }
            },
            y {
              { -5, 10, -2 },
              { 9105, 10, -4 },
              { -13824, 10, -4 },
              { 6921, 10, -4 },
              { 2247, 10, -4 },
              { -9038, 10, -4 },
              { 1453, 10, -4 },
              { 11828, 10, -4 },
              { 9961, 10, -4 },
              { 10432, 10, -4 },
              { 9766, 10, -4 },
              { -1448, 10, -4 },
              { -18395, 10, -4 },
              { -1851, 10, -3 },
              { -2555, 10, -4 },
              { 22194, 10, -4 },
              { 20224, 10, -4 },
              { 5092, 10, -4 },
              { 5928, 10, -4 },
              { 20188, 10, -4 },
              { 5015, 10, -4 },
              { 1988, 10, -3 },
              { 5793, 10, -4 },
              { -11509, 10, -4 },
              { 1503, 10, -4 },
              { -25219, 10, -4 },
              { -13458, 10, -4 },
              { -24589, 10, -4 },
              { -13531, 10, -4 },
              { -24904, 10, -4 },
              { -25045, 10, -4 }
            },
            z {
              { -1242, 10, -4 },
              { -6054, 10, -4 },
              { 2894, 10, -4 },
              { 11352, 10, -4 },
              { -5842, 10, -4 },
              { 832, 10, -4 },
              { 7294, 10, -4 },
              { 5759, 10, -4 },
              { -14164, 10, -4 },
              { 15349, 10, -4 },
              { -4831, 10, -4 },
              { -13203, 10, -4 },
              { 11043, 10, -4 },
              { -9186, 10, -4 },
              { 13365, 10, -4 },
              { 2509, 10, -4 },
              { -16434, 10, -4 },
              { -23733, 10, -4 },
              { 24949, 10, -4 },
              { 17522, 10, -4 },
              { -9755, 10, -4 },
              { -1959, 10, -4 },
              { -21088, 10, -4 },
              { -17443, 10, -4 },
              { 20025, 10, -4 },
              { 15343, 10, -4 },
              { 19573, 10, -4 },
              { 6227, 10, -4 },
              { -17158, 10, -4 },
              { -3972, 10, -4 },
              { -14067, 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 "000AFB8700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 643033, 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 { 30582, 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 {
                  "10353120 184 17631190725574809537",
                  "12326174 3 18262510386707251394",
                  "12423570 1 16978470879263504504",
                  "12491281 212 17096376196713549212",
                  "13024252 1 14497515752912491492",
                  "137420 1 10874941031666264582",
                  "14128692 85 18126582123620329254",
                  "14817 1 13031228855690427202",
                  "15001771 113 18126579920017282614",
                  "15775835 57 18343863337929782981",
                  "16945 1 17417809582125001144",
                  "23419403 2 16826647062188522608",
                  "2748010 2 18335145292916342159",
                  "5084963 1 18334855064769609670",
                  "528886 8 18113334215090706260",
                  "68250623 7 17700718189065183410",
                  "8030462 33 17988927747394548845"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 27524, 10, -2 },
                  { 363, 10, -2 },
                  { 169, 10, -2 },
                  { 142, 10, -2 },
                  { 252, 10, -2 },
                  { 71, 10, -2 },
                  { 3, 10, -2 },
                  { -2, 10, -1 },
                  { -49, 10, -2 },
                  { -47, 10, -2 },
                  { 16, 10, -2 },
                  { -31, 10, -2 },
                  { -14, 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 { 582858, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1599, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.07.16"
            },
            value ivec {
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "7",
          "1 1.33",
          "12 0.11",
          "2 -0.65",
          "25 0.42",
          "3 -0.65",
          "4 -0.91",
          "8 0.36"
        }
      },
      {
        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 { 12, 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 {
          "6",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "3 6 13 14 hydrophobe",
          "5 1 4 5 8 12 rings",
          "7 5 6 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 14,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}