PC-Compounds ::= {
  {
    id {
      id cid 207
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21
      },
      element {
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        10
      },
      aid2 {
        9,
        21,
        9,
        10,
        7,
        18,
        19,
        6,
        7,
        11,
        12,
        8,
        13,
        14,
        9,
        15,
        10,
        16,
        17,
        20
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 4,
        top 5,
        bottom 9,
        below 15,
        parity any,
        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,
          19,
          20,
          21
        },
        conformers {
          {
            x {
              { 20535, 10, -4 },
              { 22495, 10, -4 },
              { -31943, 10, -4 },
              { 16695, 10, -4 },
              { 2133, 10, -4 },
              { -933, 10, -3 },
              { 16004, 10, -4 },
              { -22762, 10, -4 },
              { 19991, 10, -4 },
              { -33817, 10, -4 },
              { -18, 10, -3 },
              { 2477, 10, -4 },
              { -10127, 10, -4 },
              { -705, 10, -3 },
              { 23504, 10, -4 },
              { -22284, 10, -4 },
              { -25497, 10, -4 },
              { 14207, 10, -4 },
              { 26297, 10, -4 },
              { -43902, 10, -4 },
              { 23105, 10, -4 }
            },
            y {
              { 1131, 10, -3 },
              { 12518, 10, -4 },
              { 9807, 10, -4 },
              { -13894, 10, -4 },
              { -10831, 10, -4 },
              { -3248, 10, -4 },
              { -8654, 10, -4 },
              { -533, 10, -3 },
              { 6, 10, -1 },
              { 2324, 10, -4 },
              { -21563, 10, -4 },
              { -7776, 10, -4 },
              { -6473, 10, -4 },
              { 7479, 10, -4 },
              { -13971, 10, -4 },
              { -1972, 10, -4 },
              { -15932, 10, -4 },
              { -23779, 10, -4 },
              { -1338, 10, -3 },
              { 908, 10, -4 },
              { 20774, 10, -4 }
            },
            z {
              { 13324, 10, -4 },
              { -9234, 10, -4 },
              { -8976, 10, -4 },
              { -12604, 10, -4 },
              { 7284, 10, -4 },
              { 405, 10, -4 },
              { 1037, 10, -4 },
              { 7368, 10, -4 },
              { 823, 10, -4 },
              { 571, 10, -4 },
              { 73, 10, -2 },
              { 17822, 10, -4 },
              { -1005, 10, -3 },
              { 201, 10, -4 },
              { 7016, 10, -4 },
              { 17779, 10, -4 },
              { 7283, 10, -4 },
              { -12596, 10, -4 },
              { -15987, 10, -4 },
              { 4809, 10, -4 },
              { 13162, 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 "000000CF00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 44679, 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 { 30505, 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 {
                  "10857977 72 17022914462392948395",
                  "12897270 3 17775570870262036635",
                  "12932741 1 18336559247890253099",
                  "12932764 1 18187654565878879155",
                  "14390081 3 18114180818038593187",
                  "19973954 147 18260552186599792277",
                  "21028194 46 18339926038119282834",
                  "230 275 18260543411738818657",
                  "23552423 10 14405198248071943103",
                  "3248919 1 17917992746286507739",
                  "8030462 33 16917074334641667035"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 18321, 10, -2 },
                  { 508, 10, -2 },
                  { 135, 10, -2 },
                  { 111, 10, -2 },
                  { 399, 10, -2 },
                  { 5, 10, -2 },
                  { 1, 10, -2 },
                  { 167, 10, -2 },
                  { 48, 10, -2 },
                  { -56, 10, -2 },
                  { 14, 10, -2 },
                  { -48, 10, -2 },
                  { 3, 10, -2 },
                  { 63, 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 { 341823, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1134, 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 {
              2,
              81,
              80,
              39,
              71,
              62,
              45,
              87,
              84,
              89,
              88,
              1,
              65,
              19,
              61,
              68,
              73,
              55,
              25,
              60,
              82,
              76,
              56,
              69,
              21,
              75,
              51,
              79,
              67,
              17,
              57,
              53,
              59,
              36,
              72,
              78,
              30,
              31,
              85,
              23,
              40,
              83,
              63,
              26,
              70,
              64,
              42,
              34,
              15,
              86,
              49,
              74,
              41,
              24,
              27,
              5,
              12,
              48,
              77,
              37,
              14,
              54,
              20,
              28,
              4,
              6,
              38,
              52,
              35,
              32,
              44,
              16,
              13,
              3,
              46,
              66,
              22,
              18,
              9,
              33,
              7,
              43,
              58,
              10,
              50,
              29,
              11,
              47,
              8
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "12",
          "1 -0.65",
          "10 0.45",
          "18 0.36",
          "19 0.36",
          "2 -0.57",
          "20 0.06",
          "21 0.5",
          "3 -0.57",
          "4 -0.99",
          "7 0.33",
          "8 0.06",
          "9 0.66"
        }
      },
      {
        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 { 5, 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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "3 1 2 9 anion"
        }
      }
    },
    count {
      heavy-atom 10,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}