PC-Compounds ::= {
  {
    id {
      id cid 25674
    },
    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 {
        s,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        9,
        9,
        9,
        10,
        10,
        10
      },
      aid2 {
        7,
        9,
        8,
        23,
        8,
        6,
        16,
        17,
        6,
        7,
        11,
        12,
        8,
        13,
        14,
        15,
        10,
        18,
        19,
        20,
        21,
        22
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 4,
        top 5,
        bottom 8,
        below 13,
        parity clockwise,
        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,
          22,
          23
        },
        conformers {
          {
            x {
              { 18357, 10, -4 },
              { -8518, 10, -4 },
              { -27037, 10, -4 },
              { -27406, 10, -4 },
              { -6512, 10, -4 },
              { -14466, 10, -4 },
              { 6963, 10, -4 },
              { -17507, 10, -4 },
              { 32307, 10, -4 },
              { 43819, 10, -4 },
              { -4869, 10, -4 },
              { -12506, 10, -4 },
              { -9263, 10, -4 },
              { 544, 10, -3 },
              { 11708, 10, -4 },
              { -32415, 10, -4 },
              { -25893, 10, -4 },
              { 35592, 10, -4 },
              { 29122, 10, -4 },
              { 40953, 10, -4 },
              { 47433, 10, -4 },
              { 52204, 10, -4 },
              { -10602, 10, -4 }
            },
            y {
              { -5224, 10, -4 },
              { 17734, 10, -4 },
              { 113, 10, -2 },
              { -11858, 10, -4 },
              { -13678, 10, -4 },
              { -5398, 10, -4 },
              { -7758, 10, -4 },
              { 847, 10, -3 },
              { 1591, 10, -4 },
              { 4821, 10, -4 },
              { -23775, 10, -4 },
              { -14966, 10, -4 },
              { -4564, 10, -4 },
              { 1784, 10, -4 },
              { -14606, 10, -4 },
              { -6828, 10, -4 },
              { -21283, 10, -4 },
              { -5684, 10, -4 },
              { 10696, 10, -4 },
              { 12272, 10, -4 },
              { -4128, 10, -4 },
              { 8941, 10, -4 },
              { 26683, 10, -4 }
            },
            z {
              { 4693, 10, -4 },
              { 4039, 10, -4 },
              { -7341, 10, -4 },
              { 7614, 10, -4 },
              { -4998, 10, -4 },
              { 5196, 10, -4 },
              { -9235, 10, -4 },
              { -188, 10, -4 },
              { -4556, 10, -4 },
              { 4776, 10, -4 },
              { -994, 10, -4 },
              { -14119, 10, -4 },
              { 1479, 10, -3 },
              { -14379, 10, -4 },
              { -16347, 10, -4 },
              { 14933, 10, -4 },
              { 1119, 10, -3 },
              { -12046, 10, -4 },
              { -9728, 10, -4 },
              { 12276, 10, -4 },
              { 9958, 10, -4 },
              { -937, 10, -4 },
              { 604, 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 "0000644A00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 80782, 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 { 35579, 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 {
                  "12932764 1 18060415841975851298",
                  "14390081 3 18343021051945975518",
                  "15775835 57 18114180796389884752",
                  "17846911 113 18342736286723902120",
                  "21293036 1 17346872356149748654",
                  "75552 356 18259988184189323462"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 19293, 10, -2 },
                  { 601, 10, -2 },
                  { 148, 10, -2 },
                  { 92, 10, -2 },
                  { 603, 10, -2 },
                  { 26, 10, -2 },
                  { -4, 10, -2 },
                  { 127, 10, -2 },
                  { 71, 10, -2 },
                  { -96, 10, -2 },
                  { -2, 10, -2 },
                  { -5, 10, -2 },
                  { -11, 10, -2 },
                  { 42, 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 { 341283, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1266, 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,
              89,
              4,
              58,
              34,
              84,
              73,
              49,
              59,
              51,
              83,
              3,
              7,
              76,
              74,
              13,
              67,
              66,
              48,
              88,
              28,
              36,
              70,
              62,
              5,
              86,
              19,
              64,
              65,
              29,
              79,
              61,
              6,
              12,
              68,
              78,
              56,
              16,
              77,
              8,
              54,
              63,
              57,
              44,
              22,
              82,
              32,
              1,
              85,
              17,
              20,
              38,
              75,
              69,
              18,
              25,
              15,
              47,
              72,
              26,
              31,
              37,
              27,
              35,
              80,
              52,
              87,
              42,
              43,
              55,
              50,
              10,
              53,
              71,
              39,
              46,
              21,
              41,
              81,
              24,
              33,
              30,
              60,
              11,
              45,
              9,
              40,
              23,
              14
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "11",
          "1 -0.46",
          "16 0.36",
          "17 0.36",
          "2 -0.65",
          "23 0.5",
          "3 -0.57",
          "4 -0.99",
          "6 0.33",
          "7 0.23",
          "8 0.66",
          "9 0.23"
        }
      },
      {
        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 {
          "7",
          "1 10 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "3 2 3 8 anion",
          "4 1 5 7 9 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 10,
      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
    }
  }
}