PC-Compounds ::= {
  {
    id {
      id cid 8900
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23
      },
      element {
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7
      },
      aid2 {
        2,
        3,
        8,
        9,
        4,
        10,
        11,
        5,
        12,
        13,
        6,
        14,
        15,
        7,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          17,
          18,
          19,
          20,
          21,
          22,
          23
        },
        conformers {
          {
            x {
              { 121, 10, -4 },
              { -12561, 10, -4 },
              { 12696, 10, -4 },
              { -25446, 10, -4 },
              { 25379, 10, -4 },
              { -38081, 10, -4 },
              { 37891, 10, -4 },
              { 85, 10, -4 },
              { 194, 10, -4 },
              { -12376, 10, -4 },
              { -12639, 10, -4 },
              { 12722, 10, -4 },
              { 1258, 10, -3 },
              { -25505, 10, -4 },
              { -25631, 10, -4 },
              { 25674, 10, -4 },
              { 25317, 10, -4 },
              { -46953, 10, -4 },
              { -38427, 10, -4 },
              { -3855, 10, -3 },
              { 38059, 10, -4 },
              { 38425, 10, -4 },
              { 46839, 10, -4 }
            },
            y {
              { -5058, 10, -4 },
              { 3507, 10, -4 },
              { 3664, 10, -4 },
              { -474, 10, -3 },
              { -4864, 10, -4 },
              { 3723, 10, -4 },
              { 3768, 10, -4 },
              { -11562, 10, -4 },
              { -11571, 10, -4 },
              { 10153, 10, -4 },
              { 9951, 10, -4 },
              { 1003, 10, -3 },
              { 10323, 10, -4 },
              { -11044, 10, -4 },
              { -11499, 10, -4 },
              { -11374, 10, -4 },
              { -11359, 10, -4 },
              { -2679, 10, -4 },
              { 1036, 10, -3 },
              { 9877, 10, -4 },
              { 10157, 10, -4 },
              { 1018, 10, -3 },
              { -2533, 10, -4 }
            },
            z {
              { 205, 10, -4 },
              { 91, 10, -4 },
              { 269, 10, -4 },
              { -216, 10, -4 },
              { -3, 10, -4 },
              { -71, 10, -4 },
              { -275, 10, -4 },
              { 9034, 10, -4 },
              { -8618, 10, -4 },
              { -8636, 10, -4 },
              { 8971, 10, -4 },
              { 9199, 10, -4 },
              { -8446, 10, -4 },
              { -9187, 10, -4 },
              { 8416, 10, -4 },
              { 8812, 10, -4 },
              { -8834, 10, -4 },
              { -307, 10, -4 },
              { -8768, 10, -4 },
              { 8968, 10, -4 },
              { -9163, 10, -4 },
              { 8581, 10, -4 },
              { -453, 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 "000022C400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { -54392, 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 {
                  "11062470 55 18410575084663098401",
                  "12932764 1 18338783576739334307",
                  "14325111 11 18410573985156888298",
                  "20719005 15 18410012143695289547",
                  "5460574 1 9295289443376485610"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 14406, 10, -2 },
                  { 704, 10, -2 },
                  { 8, 10, -1 },
                  { 62, 10, -2 },
                  { 13, 10, -2 },
                  { 2, 10, -2 },
                  { 0, 10, 0 },
                  { -82, 10, -2 },
                  { -8, 10, -2 },
                  { -1, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -1, 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 { 24388, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 984, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              13,
              9,
              18,
              8,
              17,
              6,
              10,
              2,
              14,
              7,
              4,
              15,
              16,
              3,
              12,
              11,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "0"
        }
      },
      {
        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 { 4, 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 6 hydrophobe",
          "1 7 hydrophobe",
          "5 1 2 3 4 5 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 7,
      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
    }
  }
}