PC-Compounds ::= {
  {
    id {
      id cid 446666
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7
      },
      aid2 {
        5,
        7,
        8,
        16,
        8,
        5,
        6,
        9,
        10,
        8,
        11,
        7,
        12,
        13,
        14,
        15
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 4,
        bottom 8,
        below 11,
        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,
          15,
          16
        },
        conformers {
          {
            x {
              { -7654, 10, -4 },
              { 21862, 10, -4 },
              { 15201, 10, -4 },
              { -7079, 10, -4 },
              { 66, 10, -3 },
              { -16549, 10, -4 },
              { -1956, 10, -3 },
              { 13119, 10, -4 },
              { -1287, 10, -3 },
              { -932, 10, -4 },
              { 3331, 10, -4 },
              { -11392, 10, -4 },
              { -25515, 10, -4 },
              { -22298, 10, -4 },
              { -27615, 10, -4 },
              { 30098, 10, -4 }
            },
            y {
              { -10007, 10, -4 },
              { 8828, 10, -4 },
              { -11895, 10, -4 },
              { 13217, 10, -4 },
              { 1596, 10, -4 },
              { 6322, 10, -4 },
              { -6552, 10, -4 },
              { -1509, 10, -4 },
              { 1816, 10, -3 },
              { 20813, 10, -4 },
              { 3201, 10, -4 },
              { 4146, 10, -4 },
              { 12149, 10, -4 },
              { -14712, 10, -4 },
              { -5172, 10, -4 },
              { 6994, 10, -4 }
            },
            z {
              { -6444, 10, -4 },
              { -351, 10, -4 },
              { 642, 10, -3 },
              { -1436, 10, -4 },
              { -7365, 10, -4 },
              { 8093, 10, -4 },
              { 759, 10, -4 },
              { 324, 10, -4 },
              { -9331, 10, -4 },
              { 3473, 10, -4 },
              { -17859, 10, -4 },
              { 17521, 10, -4 },
              { 10355, 10, -4 },
              { 7502, 10, -4 },
              { -6534, 10, -4 },
              { 4651, 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 "0006D0CA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 79325, 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 { 25438, 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 16756110509353958677",
                  "18185500 45 18266175209054200279",
                  "20096714 4 18272374135421127752",
                  "21040471 1 17915469293864563601",
                  "23552423 10 18261397728057923510",
                  "24536 1 17632011936190680932",
                  "29004967 10 17167866391159163529",
                  "369184 2 15791719828294527088",
                  "5084963 1 17488743342034992567"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 14703, 10, -2 },
                  { 257, 10, -2 },
                  { 126, 10, -2 },
                  { 83, 10, -2 },
                  { 48, 10, -2 },
                  { 7, 10, -2 },
                  { 1, 10, -2 },
                  { -2, 10, -2 },
                  { 46, 10, -2 },
                  { -4, 10, -2 },
                  { 2, 10, -2 },
                  { -1, 10, -1 },
                  { -3, 10, -2 },
                  { -25, 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 { 294024, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 882, 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,
              4,
              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 {
          "7",
          "1 -0.56",
          "16 0.5",
          "2 -0.65",
          "3 -0.57",
          "5 0.34",
          "7 0.28",
          "8 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 {
          "5",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "3 2 3 8 anion",
          "5 1 4 5 6 7 rings"
        }
      }
    },
    count {
      heavy-atom 8,
      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 1
    }
  }
}