PC-Compounds ::= {
  {
    id {
      id cid 7900
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6
      },
      aid2 {
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        6,
        3,
        13,
        4,
        5,
        7,
        8,
        9,
        10,
        11,
        12,
        14,
        15,
        16
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 2,
        top 4,
        bottom 5,
        below 7,
        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 {
              { 13783, 10, -4 },
              { -11565, 10, -4 },
              { -10026, 10, -4 },
              { 3192, 10, -4 },
              { -218, 10, -2 },
              { 26416, 10, -4 },
              { -9814, 10, -4 },
              { 3216, 10, -4 },
              { 4738, 10, -4 },
              { -31221, 10, -4 },
              { -20986, 10, -4 },
              { -22459, 10, -4 },
              { -19954, 10, -4 },
              { 34145, 10, -4 },
              { 28341, 10, -4 },
              { 26876, 10, -4 }
            },
            y {
              { -2929, 10, -4 },
              { -13168, 10, -4 },
              { -99, 10, -4 },
              { 565, 10, -3 },
              { 8494, 10, -4 },
              { 2053, 10, -4 },
              { -1164, 10, -4 },
              { 6204, 10, -4 },
              { 15689, 10, -4 },
              { 4137, 10, -4 },
              { 18655, 10, -4 },
              { 9024, 10, -4 },
              { -16785, 10, -4 },
              { -4897, 10, -4 },
              { 11857, 10, -4 },
              { 2723, 10, -4 }
            },
            z {
              { 2615, 10, -4 },
              { -2083, 10, -4 },
              { 3433, 10, -4 },
              { -1496, 10, -4 },
              { -918, 10, -4 },
              { -155, 10, -3 },
              { 14334, 10, -4 },
              { -1245, 10, -3 },
              { 2623, 10, -4 },
              { 2584, 10, -4 },
              { 3058, 10, -4 },
              { -11841, 10, -4 },
              { 1251, 10, -4 },
              { 1841, 10, -4 },
              { 2915, 10, -4 },
              { -12463, 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 "00001EDC00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 97139, 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 { 15227, 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 {
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                  "14390081 3 18413386557665973096",
                  "16714656 1 18408324358686364677",
                  "20096714 4 18334014973398286305",
                  "21040471 1 18339640036262833721",
                  "29004967 10 15140965032458075368",
                  "5460574 1 10087638195502390216"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 11174, 10, -2 },
                  { 338, 10, -2 },
                  { 101, 10, -2 },
                  { 63, 10, -2 },
                  { 15, 10, -1 },
                  { 21, 10, -2 },
                  { -1, 10, -2 },
                  { -57, 10, -2 },
                  { 15, 10, -2 },
                  { -45, 10, -2 },
                  { 8, 10, -2 },
                  { -2, 10, -2 },
                  { -1, 10, -2 },
                  { -5, 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 { 192349, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 758, 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 {
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              6,
              10,
              9,
              3,
              5,
              4,
              8,
              7,
              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 {
          "6",
          "1 -0.56",
          "13 0.4",
          "2 -0.68",
          "3 0.28",
          "4 0.28",
          "6 0.28"
        }
      },
      {
        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 {
          "3",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor"
        }
      }
    },
    count {
      heavy-atom 6,
      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
    }
  }
}