PC-Compounds ::= {
  {
    id {
      id cid 72390
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
        s,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7
      },
      aid2 {
        7,
        8,
        9,
        14,
        8,
        9,
        6,
        8,
        13,
        7,
        9,
        10,
        11,
        12
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 5,
        top 7,
        bottom 9,
        below 10,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14
        },
        conformers {
          {
            x {
              { 13897, 10, -4 },
              { -2822, 10, -3 },
              { 26724, 10, -4 },
              { -12565, 10, -4 },
              { 5577, 10, -4 },
              { -5687, 10, -4 },
              { -769, 10, -4 },
              { 16555, 10, -4 },
              { -15512, 10, -4 },
              { -10066, 10, -4 },
              { -8197, 10, -4 },
              { 2502, 10, -4 },
              { 5142, 10, -4 },
              { -34814, 10, -4 }
            },
            y {
              { -11444, 10, -4 },
              { 8, 10, -3 },
              { 9523, 10, -4 },
              { 11688, 10, -4 },
              { 4697, 10, -4 },
              { -4095, 10, -4 },
              { -16732, 10, -4 },
              { 2769, 10, -4 },
              { 3513, 10, -4 },
              { -613, 10, -3 },
              { -21357, 10, -4 },
              { -24077, 10, -4 },
              { 12514, 10, -4 },
              { 495, 10, -3 }
            },
            z {
              { 9052, 10, -4 },
              { -2006, 10, -4 },
              { -525, 10, -4 },
              { 9815, 10, -4 },
              { -9079, 10, -4 },
              { -7145, 10, -4 },
              { -35, 10, -3 },
              { -986, 10, -4 },
              { 1224, 10, -4 },
              { -16975, 10, -4 },
              { 6209, 10, -4 },
              { -7779, 10, -4 },
              { -15546, 10, -4 },
              { 3383, 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 "00011AC600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 125565, 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 { 25427, 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 {
                  "137420 1 10371667591116975382",
                  "18185500 45 18335693996394391542",
                  "20653085 51 17345500178644804304",
                  "21040471 1 18335706069647752462",
                  "21922407 69 18270121193198779219",
                  "23552449 11 17823974537523652515",
                  "24536 1 17772185310846276549",
                  "29004967 10 16805324374945919628",
                  "5084963 1 17775005618084864250"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 16648, 10, -2 },
                  { 305, 10, -2 },
                  { 138, 10, -2 },
                  { 93, 10, -2 },
                  { 49, 10, -2 },
                  { 43, 10, -2 },
                  { 9, 10, -2 },
                  { -79, 10, -2 },
                  { 25, 10, -2 },
                  { -44, 10, -2 },
                  { 13, 10, -2 },
                  { 3, 10, -2 },
                  { -3, 10, -2 },
                  { -39, 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 { 32574, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1014, 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,
              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 {
          "11",
          "1 -0.37",
          "13 0.37",
          "14 0.5",
          "2 -0.65",
          "3 -0.57",
          "4 -0.57",
          "5 -0.73",
          "6 0.36",
          "7 0.23",
          "8 0.77",
          "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 {
          "5",
          "1 2 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "3 2 4 9 anion",
          "5 1 5 6 7 8 rings"
        }
      }
    },
    count {
      heavy-atom 9,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}