PC-Compounds ::= {
  {
    id {
      id cid 87110
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        cl,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        10
      },
      aid2 {
        9,
        4,
        8,
        11,
        4,
        5,
        6,
        7,
        8,
        12,
        9,
        13,
        10,
        14,
        15,
        10,
        16
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    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 {
              { -34906, 10, -4 },
              { 21425, 10, -4 },
              { 5179, 10, -4 },
              { 7747, 10, -4 },
              { 17783, 10, -4 },
              { -8207, 10, -4 },
              { -2446, 10, -4 },
              { 27576, 10, -4 },
              { -18506, 10, -4 },
              { -15646, 10, -4 },
              { 26223, 10, -4 },
              { 19515, 10, -4 },
              { -10425, 10, -4 },
              { -228, 10, -4 },
              { 3836, 10, -3 },
              { -237, 10, -2 }
            },
            y {
              { -7001, 10, -4 },
              { 8492, 10, -4 },
              { -68, 10, -2 },
              { 6928, 10, -4 },
              { -13405, 10, -4 },
              { -11196, 10, -4 },
              { 16517, 10, -4 },
              { -374, 10, -3 },
              { -1718, 10, -4 },
              { 11921, 10, -4 },
              { 17386, 10, -4 },
              { -24079, 10, -4 },
              { -21835, 10, -4 },
              { 27137, 10, -4 },
              { -4478, 10, -4 },
              { 19236, 10, -4 }
            },
            z {
              { -8, 10, -4 },
              { -4, 10, -4 },
              { 2, 10, -4 },
              { 0, 10, 0 },
              { 2, 10, -4 },
              { 2, 10, -4 },
              { -1, 10, -4 },
              { -2, 10, -4 },
              { 6, 10, -4 },
              { 4, 10, -4 },
              { -7, 10, -4 },
              { 4, 10, -4 },
              { -1, 10, -4 },
              { -3, 10, -4 },
              { -4, 10, -4 },
              { 2, 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 "0001544600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 150266, 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 { 20389, 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 {
                  "10219947 1 18343587364927588711",
                  "10857977 72 18411408518835236729",
                  "11206711 2 18335704888410401141",
                  "12032990 46 18410863156794348543",
                  "12897270 3 18409728443550953839",
                  "14325111 11 18410575067683799713",
                  "16945 1 18410575119043922788",
                  "18185500 45 18339641247380314206",
                  "193761 8 17762338011725248999",
                  "20201158 50 18334856134380256603",
                  "21040471 1 17906170651072066176",
                  "23402655 69 18267567037148231325",
                  "23552423 10 18188778232043856110",
                  "241688 4 18264490593973850032",
                  "2748010 2 18339358539732139477",
                  "29004967 10 18335706065168025978",
                  "369184 2 18410570643672182672",
                  "5084963 1 18271525312344193130",
                  "528886 8 18339920527613009858"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 20268, 10, -2 },
                  { 416, 10, -2 },
                  { 157, 10, -2 },
                  { 61, 10, -2 },
                  { 144, 10, -2 },
                  { 3, 10, -1 },
                  { 0, 10, 0 },
                  { -11, 10, -1 },
                  { 0, 10, 0 },
                  { 2, 10, -2 },
                  { 0, 10, 0 },
                  { 3, 10, -2 },
                  { -1, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 437149, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1139, 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
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "15",
          "1 -0.18",
          "10 -0.15",
          "11 0.27",
          "12 0.15",
          "13 0.15",
          "14 0.15",
          "15 0.15",
          "16 0.15",
          "2 0.03",
          "4 -0.15",
          "5 -0.15",
          "6 -0.15",
          "7 -0.15",
          "8 -0.3",
          "9 0.18"
        }
      },
      {
        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 { 0, 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 {
          "4",
          "1 2 cation",
          "1 2 donor",
          "5 2 3 4 5 8 rings",
          "6 3 4 6 7 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 10,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}