PC-Compounds ::= {
  {
    id {
      id cid 617
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6
      },
      aid2 {
        6,
        13,
        7,
        14,
        7,
        5,
        11,
        12,
        6,
        7,
        8,
        9,
        10
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 4,
        top 6,
        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
        },
        conformers {
          {
            x {
              { 19164, 10, -4 },
              { -9147, 10, -4 },
              { -16876, 10, -4 },
              { -1783, 10, -4 },
              { 2499, 10, -4 },
              { 15043, 10, -4 },
              { -89, 10, -2 },
              { 4351, 10, -4 },
              { 23293, 10, -4 },
              { 13198, 10, -4 },
              { -3831, 10, -4 },
              { -10421, 10, -4 },
              { 21022, 10, -4 },
              { -16432, 10, -4 }
            },
            y {
              { 10306, 10, -4 },
              { 1473, 10, -3 },
              { 439, 10, -4 },
              { -19614, 10, -4 },
              { -5719, 10, -4 },
              { -3229, 10, -4 },
              { 3087, 10, -4 },
              { -3707, 10, -4 },
              { -9735, 10, -4 },
              { -4858, 10, -4 },
              { -21614, 10, -4 },
              { -21182, 10, -4 },
              { 11706, 10, -4 },
              { 20607, 10, -4 }
            },
            z {
              { -2064, 10, -4 },
              { 6928, 10, -4 },
              { -8956, 10, -4 },
              { 3145, 10, -4 },
              { 4674, 10, -4 },
              { -3653, 10, -4 },
              { -75, 10, -4 },
              { 15285, 10, -4 },
              { -556, 10, -4 },
              { -14328, 10, -4 },
              { -6638, 10, -4 },
              { 8321, 10, -4 },
              { 7378, 10, -4 },
              { 3991, 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 "0000026900000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 4149, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 35579, 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 18261115153558827558",
                  "18185500 45 17836357155712849555",
                  "20096714 4 18195819461474012680",
                  "21040471 1 18335140903522744364",
                  "23552449 1 17979076307930056396",
                  "24536 1 18340778112665698116",
                  "29004967 10 11815602104003645950",
                  "5943 1 17550084984137546667"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 12147, 10, -2 },
                  { 198, 10, -2 },
                  { 153, 10, -2 },
                  { 79, 10, -2 },
                  { 38, 10, -2 },
                  { 42, 10, -2 },
                  { 4, 10, -2 },
                  { -63, 10, -2 },
                  { 42, 10, -2 },
                  { 6, 10, -2 },
                  { -29, 10, -2 },
                  { -18, 10, -2 },
                  { -3, 10, -2 },
                  { -17, 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 { 224017, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 766, 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 "2012.02.08"
            },
            value ivec {
              2,
              9,
              6,
              1,
              7,
              5,
              4,
              8,
              3,
              10
            }
          }
        }
      }
    },
    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 -0.68",
          "11 0.36",
          "12 0.36",
          "13 0.4",
          "14 0.5",
          "2 -0.65",
          "3 -0.57",
          "4 -0.99",
          "5 0.33",
          "6 0.28",
          "7 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 { 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 {
          "7",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "3 2 3 7 anion"
        }
      }
    },
    count {
      heavy-atom 7,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}