PC-Compounds ::= {
  {
    id {
      id cid 8051
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22
      },
      element {
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        8
      },
      aid2 {
        7,
        3,
        4,
        9,
        10,
        5,
        11,
        12,
        6,
        13,
        14,
        7,
        15,
        16,
        17,
        18,
        19,
        8,
        20,
        21,
        22
      },
      order {
        double,
        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
        },
        conformers {
          {
            x {
              { -2282, 10, -3 },
              { 16347, 10, -4 },
              { 2981, 10, -4 },
              { 28128, 10, -4 },
              { -8995, 10, -4 },
              { 41422, 10, -4 },
              { -22278, 10, -4 },
              { -34785, 10, -4 },
              { 17089, 10, -4 },
              { 16753, 10, -4 },
              { 2534, 10, -4 },
              { 2407, 10, -4 },
              { 27296, 10, -4 },
              { 27916, 10, -4 },
              { -8863, 10, -4 },
              { -8505, 10, -4 },
              { 42081, 10, -4 },
              { 49704, 10, -4 },
              { 42717, 10, -4 },
              { -34729, 10, -4 },
              { -35257, 10, -4 },
              { -4358, 10, -3 }
            },
            y {
              { -12917, 10, -4 },
              { 4676, 10, -4 },
              { -2792, 10, -4 },
              { -506, 10, -3 },
              { 6658, 10, -4 },
              { 23, 10, -2 },
              { -617, 10, -4 },
              { 7753, 10, -4 },
              { 11001, 10, -4 },
              { 11319, 10, -4 },
              { -9383, 10, -4 },
              { -9292, 10, -4 },
              { -11541, 10, -4 },
              { -11544, 10, -4 },
              { 12741, 10, -4 },
              { 1336, 10, -3 },
              { 8615, 10, -4 },
              { -4849, 10, -4 },
              { 8654, 10, -4 },
              { 13739, 10, -4 },
              { 14256, 10, -4 },
              { 1256, 10, -4 }
            },
            z {
              { 115, 10, -4 },
              { -35, 10, -3 },
              { -447, 10, -4 },
              { 74, 10, -4 },
              { -568, 10, -4 },
              { 57, 10, -3 },
              { -3, 10, -4 },
              { 609, 10, -4 },
              { -9278, 10, -4 },
              { 8368, 10, -4 },
              { -9209, 10, -4 },
              { 8377, 10, -4 },
              { 8876, 10, -4 },
              { -8762, 10, -4 },
              { -9679, 10, -4 },
              { 8086, 10, -4 },
              { 9487, 10, -4 },
              { 852, 10, -4 },
              { -8249, 10, -4 },
              { 975, 10, -3 },
              { -816, 10, -3 },
              { 662, 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 "00001F7300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 115, 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 18413389821698381328",
                  "12932764 1 17240751900299324380",
                  "14325111 11 18410855469034652974",
                  "20719005 15 18410575084953190283",
                  "23402539 116 18131343091042593397",
                  "3248919 1 17131844169682349764",
                  "5460574 1 9367345938050446356"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 15877, 10, -2 },
                  { 701, 10, -2 },
                  { 97, 10, -2 },
                  { 61, 10, -2 },
                  { 301, 10, -2 },
                  { 14, 10, -2 },
                  { 0, 10, 0 },
                  { -58, 10, -2 },
                  { -22, 10, -2 },
                  { -48, 10, -2 },
                  { 0, 10, 0 },
                  { 3, 10, -2 },
                  { -2, 10, -2 },
                  { -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 { 281053, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1042, 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,
              41,
              8,
              24,
              4,
              40,
              13,
              22,
              5,
              39,
              21,
              34,
              31,
              17,
              2,
              26,
              15,
              27,
              30,
              9,
              16,
              38,
              12,
              11,
              6,
              7,
              10,
              29,
              36,
              25,
              19,
              32,
              14,
              3,
              18,
              37,
              35,
              23,
              20,
              28,
              33
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "4",
          "1 -0.57",
          "5 0.06",
          "7 0.45",
          "8 0.06"
        }
      },
      {
        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 1 acceptor",
          "1 6 hydrophobe",
          "4 2 3 4 5 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 8,
      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 3
    }
  }
}