PC-Compounds ::= {
  {
    id {
      id cid 638099
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18
      },
      element {
        o,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6
      },
      aid2 {
        3,
        18,
        3,
        4,
        5,
        7,
        6,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 1,
        top 2,
        bottom 6,
        below 8,
        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,
          17,
          18
        },
        conformers {
          {
            x {
              { -8084, 10, -4 },
              { 6842, 10, -4 },
              { -7067, 10, -4 },
              { 8954, 10, -4 },
              { 17965, 10, -4 },
              { -1861, 10, -3 },
              { 7696, 10, -4 },
              { -8045, 10, -4 },
              { 7734, 10, -4 },
              { 1959, 10, -4 },
              { 19054, 10, -4 },
              { 16684, 10, -4 },
              { 2778, 10, -3 },
              { 18074, 10, -4 },
              { -28147, 10, -4 },
              { -17823, 10, -4 },
              { -19142, 10, -4 },
              { -16734, 10, -4 }
            },
            y {
              { -10989, 10, -4 },
              { 2941, 10, -4 },
              { -3716, 10, -4 },
              { 1314, 10, -3 },
              { -7614, 10, -4 },
              { 6238, 10, -4 },
              { 8217, 10, -4 },
              { -1087, 10, -3 },
              { 8617, 10, -4 },
              { 21512, 10, -4 },
              { 1736, 10, -3 },
              { -15017, 10, -4 },
              { -2942, 10, -4 },
              { -12901, 10, -4 },
              { 874, 10, -4 },
              { 12804, 10, -4 },
              { 12334, 10, -4 },
              { -15433, 10, -4 }
            },
            z {
              { -8644, 10, -4 },
              { 4225, 10, -4 },
              { 3613, 10, -4 },
              { -6982, 10, -4 },
              { 3669, 10, -4 },
              { 4119, 10, -4 },
              { 13811, 10, -4 },
              { 11861, 10, -4 },
              { -16879, 10, -4 },
              { -6147, 10, -4 },
              { -6481, 10, -4 },
              { 11636, 10, -4 },
              { 5024, 10, -4 },
              { -592, 10, -3 },
              { 4721, 10, -4 },
              { 12834, 10, -4 },
              { -496, 10, -3 },
              { -8705, 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 "0009BC9300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 67022, 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 { 15223, 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 11023812994648354890",
                  "16714656 1 18194124010454671606",
                  "20096714 4 18262812876705733865",
                  "21040471 1 17917439691715839449",
                  "24536 1 17969775474319116393",
                  "29004967 10 17749676194712335496",
                  "5943 1 9222140008332435804"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 11761, 10, -2 },
                  { 216, 10, -2 },
                  { 126, 10, -2 },
                  { 88, 10, -2 },
                  { 23, 10, -2 },
                  { 28, 10, -2 },
                  { 11, 10, -2 },
                  { -8, 10, -2 },
                  { -33, 10, -2 },
                  { -27, 10, -2 },
                  { 26, 10, -2 },
                  { 7, 10, -2 },
                  { -6, 10, -2 },
                  { -31, 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 { 204726, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 793, 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 {
          "3",
          "1 -0.68",
          "18 0.4",
          "3 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 { 1, 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 1 donor",
          "3 2 4 5 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 6,
      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
    }
  }
}