PC-Compounds ::= {
  {
    id {
      id cid 12201059
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h
      },
      isotope {
        {
          aid 7,
          value 13
        },
        {
          aid 8,
          value 13
        },
        {
          aid 9,
          value 2
        },
        {
          aid 10,
          value 2
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6
      },
      aid2 {
        7,
        11,
        8,
        12,
        7,
        8,
        6,
        7,
        9,
        8,
        10
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 5,
        ltop 7,
        lbottom 9,
        right 6,
        rtop 10,
        rbottom 8,
        parity opposite,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12
        },
        conformers {
          {
            x {
              { 2787, 10, -3 },
              { -27812, 10, -4 },
              { 22391, 10, -4 },
              { -22207, 10, -4 },
              { 503, 10, -3 },
              { -5334, 10, -4 },
              { 19129, 10, -4 },
              { -19068, 10, -4 },
              { 3454, 10, -4 },
              { -3985, 10, -4 },
              { 37185, 10, -4 },
              { -37129, 10, -4 }
            },
            y {
              { 976, 10, -3 },
              { -9528, 10, -4 },
              { -12322, 10, -4 },
              { 12585, 10, -4 },
              { 3859, 10, -4 },
              { -4617, 10, -4 },
              { -54, 10, -3 },
              { 803, 10, -4 },
              { 14609, 10, -4 },
              { -15376, 10, -4 },
              { 6685, 10, -4 },
              { -6455, 10, -4 }
            },
            z {
              { -3, 10, -4 },
              { 3, 10, -4 },
              { 0, 10, 0 },
              { 2, 10, -4 },
              { 3, 10, -4 },
              { -8, 10, -4 },
              { 5, 10, -4 },
              { -3, 10, -4 },
              { 12, 10, -4 },
              { -16, 10, -4 },
              { -8, 10, -4 },
              { 11, 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 "00BA2C6300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 135656, 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 { 30561, 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 {
                  "12932764 1 17489299815093348430",
                  "14325111 11 18410573980909237859",
                  "14390081 3 18413387661330019904",
                  "15310529 11 18343580758930102023",
                  "19973954 147 18411139112685368772",
                  "21040471 1 18410855503468296322",
                  "23552423 10 18261395507433256746",
                  "29004967 10 18260552238012643480",
                  "3248919 1 18409720751248708818",
                  "5460574 1 9223237346680379746"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 14116, 10, -2 },
                  { 436, 10, -2 },
                  { 114, 10, -2 },
                  { 56, 10, -2 },
                  { 6, 10, -2 },
                  { 1, 10, -2 },
                  { 0, 10, 0 },
                  { 4, 10, -2 },
                  { 0, 10, 0 },
                  { -1, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 272178, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 852, 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,
              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 {
          "12",
          "1 -0.65",
          "10 0.15",
          "11 0.5",
          "12 0.5",
          "2 -0.65",
          "3 -0.57",
          "4 -0.57",
          "5 -0.14",
          "6 -0.14",
          "7 0.71",
          "8 0.71",
          "9 0.15"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 2, 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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 1 3 7 anion",
          "3 2 4 8 anion"
        }
      }
    },
    count {
      heavy-atom 8,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 4,
      covalent-unit 1,
      tautomers 1
    }
  }
}