PC-Compounds ::= {
  {
    id {
      id cid 59989837
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      element {
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      isotope {
        {
          aid 6,
          value 2
        },
        {
          aid 7,
          value 2
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5
      },
      aid2 {
        2,
        15,
        3,
        4,
        6,
        5,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 2,
        above 1,
        top 3,
        bottom 4,
        below 6,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 3,
        above 2,
        top 5,
        bottom 7,
        below 8,
        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
        },
        conformers {
          {
            x {
              { -518, 10, -3 },
              { -4815, 10, -4 },
              { 7347, 10, -4 },
              { -17765, 10, -4 },
              { 20413, 10, -4 },
              { -3948, 10, -4 },
              { 7731, 10, -4 },
              { 6482, 10, -4 },
              { -19132, 10, -4 },
              { -17906, 10, -4 },
              { -26385, 10, -4 },
              { 20763, 10, -4 },
              { 28885, 10, -4 },
              { 21727, 10, -4 },
              { -1287, 10, -3 }
            },
            y {
              { 13556, 10, -4 },
              { 202, 10, -4 },
              { -6995, 10, -4 },
              { -6826, 10, -4 },
              { 64, 10, -4 },
              { 673, 10, -4 },
              { -17299, 10, -4 },
              { -7458, 10, -4 },
              { -6865, 10, -4 },
              { -17156, 10, -4 },
              { -1553, 10, -4 },
              { 10125, 10, -4 },
              { -5583, 10, -4 },
              { 887, 10, -4 },
              { 17961, 10, -4 }
            },
            z {
              { -1521, 10, -4 },
              { 3432, 10, -4 },
              { -2436, 10, -4 },
              { -414, 10, -4 },
              { 94, 10, -3 },
              { 14346, 10, -4 },
              { 1282, 10, -4 },
              { -13362, 10, -4 },
              { -11285, 10, -4 },
              { 319, 10, -3 },
              { 3814, 10, -4 },
              { -3354, 10, -4 },
              { -3082, 10, -4 },
              { 11776, 10, -4 },
              { 248, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03935F4D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.05.21"
                },
                value fval { 1081, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value fval { 15223, 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 {
                  "139733 1 9151183042719405787",
                  "16714656 1 18343025527159635622",
                  "20096714 4 17904767682729954632",
                  "21015797 1 9727047855388632179",
                  "21040471 1 17905328420675108636",
                  "24536 1 17201918124711564866",
                  "29004967 10 18336553818851007547",
                  "5460574 1 8718836383259418410",
                  "5943 1 11933429992073344153"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.05.21"
                },
                value fvec {
                  { 9703, 10, -2 },
                  { 236, 10, -2 },
                  { 107, 10, -2 },
                  { 64, 10, -2 },
                  { 48, 10, -2 },
                  { 29, 10, -2 },
                  { 2, 10, -2 },
                  { -39, 10, -2 },
                  { 4, 10, -2 },
                  { -2, 10, -1 },
                  { -8, 10, -2 },
                  { 0, 10, 0 },
                  { -2, 10, -2 },
                  { 3, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value fval { 163274, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.05.21"
                },
                value fval { 67, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              4,
              6,
              5,
              3,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "3",
          "1 -0.68",
          "15 0.4",
          "2 0.28"
        }
      },
      {
        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 { 1, 10, 0 }
      },
      {
        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 {
          "3",
          "1 1 acceptor",
          "1 1 donor",
          "1 5 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 5,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 2,
      covalent-unit 1,
      tautomers 1
    }
  }
}