PC-Compounds ::= {
  {
    id {
      id cid 6999784
    },
    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 6,
        bottom 2,
        below 8,
        parity counterclockwise,
        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 {
              { 16561, 10, -4 },
              { -708, 10, -3 },
              { 7164, 10, -4 },
              { -9555, 10, -4 },
              { -17629, 10, -4 },
              { 10539, 10, -4 },
              { -8294, 10, -4 },
              { 8489, 10, -4 },
              { -9557, 10, -4 },
              { -2011, 10, -4 },
              { -19328, 10, -4 },
              { -15863, 10, -4 },
              { -27632, 10, -4 },
              { -17728, 10, -4 },
              { 3781, 10, -4 },
              { 20724, 10, -4 },
              { 10523, 10, -4 },
              { 14639, 10, -4 }
            },
            y {
              { 7631, 10, -4 },
              { 2855, 10, -4 },
              { -3081, 10, -4 },
              { 11913, 10, -4 },
              { -8284, 10, -4 },
              { -11034, 10, -4 },
              { 8995, 10, -4 },
              { -9497, 10, -4 },
              { 6339, 10, -4 },
              { 19815, 10, -4 },
              { 16794, 10, -4 },
              { -1513, 10, -3 },
              { -4001, 10, -4 },
              { -14107, 10, -4 },
              { -19487, 10, -4 },
              { -15013, 10, -4 },
              { -4741, 10, -4 },
              { 12405, 10, -4 }
            },
            z {
              { -5009, 10, -4 },
              { -3829, 10, -4 },
              { -3945, 10, -4 },
              { 8249, 10, -4 },
              { -4087, 10, -4 },
              { 8622, 10, -4 },
              { -12848, 10, -4 },
              { -12733, 10, -4 },
              { 17669, 10, -4 },
              { 8927, 10, -4 },
              { 7374, 10, -4 },
              { -12448, 10, -4 },
              { -537, 10, -3 },
              { 5177, 10, -4 },
              { 1014, 10, -3 },
              { 7815, 10, -4 },
              { 17577, 10, -4 },
              { -1326, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "006ACEE800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 70874, 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 {
                  "137420 1 14065999254537516373",
                  "139733 1 10953725686829703567",
                  "16714656 1 17632026354406371925",
                  "20096714 4 18196671608739622500",
                  "21040471 1 17556866819171063041",
                  "23552333 60 18333443244763788203",
                  "24536 1 18059006160103698271",
                  "29004967 10 17385446552709807353",
                  "5943 1 12336275530283412259"
                }
              },
              {
                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 },
                  { 202, 10, -2 },
                  { 128, 10, -2 },
                  { 96, 10, -2 },
                  { 3, 10, -2 },
                  { 8, 10, -2 },
                  { -15, 10, -2 },
                  { -22, 10, -2 },
                  { 7, 10, -2 },
                  { 18, 10, -2 },
                  { -2, 10, -1 },
                  { -12, 10, -2 },
                  { 2, 10, -2 },
                  { -5, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 20475, 10, -2 }
              },
              {
                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,
              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 {
          "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
    }
  }
}