PC-Compounds ::= {
  {
    id {
      id cid 10534703
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      isotope {
        {
          aid 11,
          value 3
        },
        {
          aid 13,
          value 3
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7
      },
      aid2 {
        8,
        9,
        16,
        9,
        5,
        8,
        15,
        6,
        9,
        10,
        7,
        11,
        12,
        8,
        13,
        14
      },
      order {
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 4,
        top 6,
        bottom 9,
        below 10,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 5,
        top 7,
        bottom 11,
        below 12,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 6,
        top 8,
        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
        },
        conformers {
          {
            x {
              { -2695, 10, -3 },
              { 26693, 10, -4 },
              { 14236, 10, -4 },
              { -6095, 10, -4 },
              { 521, 10, -3 },
              { -322, 10, -4 },
              { -11951, 10, -4 },
              { -16378, 10, -4 },
              { 15557, 10, -4 },
              { 9057, 10, -4 },
              { -4258, 10, -4 },
              { 6956, 10, -4 },
              { -8643, 10, -4 },
              { -20072, 10, -4 },
              { -6441, 10, -4 },
              { 33603, 10, -4 }
            },
            y {
              { 7781, 10, -4 },
              { -3957, 10, -4 },
              { 14791, 10, -4 },
              { 5377, 10, -4 },
              { -3427, 10, -4 },
              { -15721, 10, -4 },
              { -1041, 10, -3 },
              { 19, 10, -2 },
              { 3666, 10, -4 },
              { -5404, 10, -4 },
              { -22693, 10, -4 },
              { -21166, 10, -4 },
              { -7425, 10, -4 },
              { -17682, 10, -4 },
              { 13538, 10, -4 },
              { 52, 10, -3 }
            },
            z {
              { -1785, 10, -4 },
              { -1724, 10, -4 },
              { -5323, 10, -4 },
              { 8584, 10, -4 },
              { 7694, 10, -4 },
              { 74, 10, -3 },
              { -7635, 10, -4 },
              { -109, 10, -4 },
              { -442, 10, -4 },
              { 17737, 10, -4 },
              { 8247, 10, -4 },
              { -535, 10, -3 },
              { -17632, 10, -4 },
              { -8382, 10, -4 },
              { 14614, 10, -4 },
              { -7055, 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 "00A0BF2F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 150552, 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 { 30502, 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 {
                  "10857977 72 8358250411006035902",
                  "12423570 1 16757199562631075346",
                  "18185500 45 18341324522378322154",
                  "20096714 4 18261391173753005481",
                  "20653085 51 18262248801581624844",
                  "21040471 1 18271233976307258595",
                  "23552423 10 18338512049081344342",
                  "24536 1 18046053019981079546",
                  "29004967 10 17968380035207727018",
                  "369184 2 14764354812159382254",
                  "5084963 1 18412825798013607667"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 16263, 10, -2 },
                  { 296, 10, -2 },
                  { 135, 10, -2 },
                  { 82, 10, -2 },
                  { 14, 10, -2 },
                  { 2, 10, -1 },
                  { -5, 10, -2 },
                  { -67, 10, -2 },
                  { 47, 10, -2 },
                  { -3, 10, -2 },
                  { 15, 10, -2 },
                  { -3, 10, -2 },
                  { 1, 10, -2 },
                  { -22, 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 { 332299, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 954, 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 "2010.05.05"
            },
            value ivec {
              1,
              6,
              7,
              3,
              4,
              2,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "10",
          "1 -0.57",
          "15 0.37",
          "16 0.5",
          "2 -0.65",
          "3 -0.57",
          "4 -0.73",
          "5 0.36",
          "7 0.06",
          "8 0.57",
          "9 0.66"
        }
      },
      {
        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 { 18, 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 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "3 2 3 9 anion",
          "5 4 5 6 7 8 rings"
        }
      }
    },
    count {
      heavy-atom 9,
      atom-chiral 3,
      atom-chiral-def 1,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 2,
      covalent-unit 1,
      tautomers 3
    }
  }
}