PC-Compounds ::= {
  {
    id {
      id cid 54041391
    },
    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,
        24,
        25,
        26,
        27,
        28,
        29,
        30
      },
      element {
        f,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        c,
        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,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        16,
        16
      },
      aid2 {
        16,
        12,
        13,
        9,
        25,
        11,
        26,
        13,
        27,
        14,
        28,
        15,
        10,
        15,
        24,
        10,
        11,
        17,
        13,
        18,
        12,
        19,
        14,
        20,
        21,
        22,
        23,
        16,
        29,
        30
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 3,
        top 11,
        bottom 10,
        below 17,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 8,
        top 13,
        bottom 9,
        below 18,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 4,
        top 9,
        bottom 12,
        below 19,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 2,
        top 11,
        bottom 14,
        below 20,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 2,
        top 10,
        bottom 5,
        below 21,
        parity counterclockwise,
        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,
          24,
          25,
          26,
          27,
          28,
          29,
          30
        },
        conformers {
          {
            x {
              { 52372, 10, -4 },
              { -15296, 10, -4 },
              { 868, 10, -4 },
              { -26983, 10, -4 },
              { -2604, 10, -4 },
              { -41999, 10, -4 },
              { 29167, 10, -4 },
              { 17556, 10, -4 },
              { -4523, 10, -4 },
              { 4268, 10, -4 },
              { -18824, 10, -4 },
              { -2424, 10, -3 },
              { -2255, 10, -4 },
              { -37761, 10, -4 },
              { 28883, 10, -4 },
              { 41371, 10, -4 },
              { -446, 10, -3 },
              { 5264, 10, -4 },
              { -19027, 10, -4 },
              { -25547, 10, -4 },
              { 3702, 10, -4 },
              { -36941, 10, -4 },
              { -45298, 10, -4 },
              { 1849, 10, -3 },
              { 947, 10, -4 },
              { -27157, 10, -4 },
              { -2721, 10, -4 },
              { -50593, 10, -4 },
              { 40653, 10, -4 },
              { 42731, 10, -4 }
            },
            y {
              { 4236, 10, -4 },
              { 12578, 10, -4 },
              { -25397, 10, -4 },
              { -21614, 10, -4 },
              { 13345, 10, -4 },
              { 18066, 10, -4 },
              { 7321, 10, -4 },
              { -2659, 10, -4 },
              { -13374, 10, -4 },
              { -1612, 10, -4 },
              { -11556, 10, -4 },
              { 2385, 10, -4 },
              { 11742, 10, -4 },
              { 502, 10, -3 },
              { 1926, 10, -4 },
              { -408, 10, -4 },
              { -14612, 10, -4 },
              { -1974, 10, -4 },
              { -13198, 10, -4 },
              { 3522, 10, -4 },
              { 19977, 10, -4 },
              { 4592, 10, -4 },
              { -2173, 10, -4 },
              { -6432, 10, -4 },
              { -24506, 10, -4 },
              { -20045, 10, -4 },
              { 229, 10, -2 },
              { 19544, 10, -4 },
              { 4813, 10, -4 },
              { -11118, 10, -4 }
            },
            z {
              { 955, 10, -4 },
              { 3656, 10, -4 },
              { 2785, 10, -4 },
              { -3521, 10, -4 },
              { -16311, 10, -4 },
              { 2131, 10, -4 },
              { 13537, 10, -4 },
              { -4002, 10, -4 },
              { -2748, 10, -4 },
              { 1575, 10, -4 },
              { 2437, 10, -4 },
              { -938, 10, -4 },
              { -2143, 10, -4 },
              { 5631, 10, -4 },
              { 251, 10, -3 },
              { -5554, 10, -4 },
              { -13644, 10, -4 },
              { 12513, 10, -4 },
              { 1328, 10, -3 },
              { -11781, 10, -4 },
              { 1958, 10, -4 },
              { 16543, 10, -4 },
              { 2284, 10, -4 },
              { -13391, 10, -4 },
              { 12467, 10, -4 },
              { -13117, 10, -4 },
              { -18105, 10, -4 },
              { 6433, 10, -4 },
              { -15136, 10, -4 },
              { -7295, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "03389B2F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 288934, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 60953, 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 {
                  "11132069 177 18410291415137538524",
                  "12500047 106 18343581845551676486",
                  "12932764 1 17676754444844118808",
                  "13024252 1 14779542387632468759",
                  "13214271 11 18131348635164669628",
                  "13544592 145 18200327524073674550",
                  "14993402 34 18114457954618404087",
                  "15219456 202 17988934353117683862",
                  "15775835 57 18335702715394312978",
                  "16945 1 18409444761362031573",
                  "18175812 5 18131069363611689748",
                  "18186145 218 18273206495846271152",
                  "19784866 170 18114751421354853537",
                  "200 152 15410897344705889938",
                  "20528008 55 18272930513953325433",
                  "20645477 56 18410573994427434792",
                  "20645477 70 16486702355500342028",
                  "21501502 16 18194123142613120428",
                  "22959321 45 18259987058913238114",
                  "23402539 116 18341608226859706620",
                  "23557571 272 18059583536905397647",
                  "23559900 14 18273500057557090078",
                  "366044 4 18410857646330014003",
                  "43471831 8 18334571330741107938",
                  "53812653 166 18342176639784727041",
                  "6333449 129 18343863337766298127",
                  "7364860 26 18055073155524978462"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 2818, 10, -1 },
                  { 752, 10, -2 },
                  { 189, 10, -2 },
                  { 89, 10, -2 },
                  { 568, 10, -2 },
                  { 94, 10, -2 },
                  { 9, 10, -2 },
                  { -232, 10, -2 },
                  { -87, 10, -2 },
                  { -164, 10, -2 },
                  { 8, 10, -2 },
                  { 25, 10, -2 },
                  { -24, 10, -2 },
                  { -3, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 564117, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1643, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              23,
              25,
              6,
              18,
              28,
              2,
              31,
              19,
              20,
              27,
              3,
              9,
              15,
              26,
              5,
              13,
              21,
              17,
              22,
              29,
              24,
              8,
              11,
              4,
              16,
              30,
              7,
              14,
              12,
              10
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "21",
          "1 -0.34",
          "10 0.3",
          "11 0.28",
          "12 0.28",
          "13 0.56",
          "14 0.28",
          "15 0.57",
          "16 0.4",
          "2 -0.56",
          "24 0.37",
          "25 0.4",
          "26 0.4",
          "27 0.4",
          "28 0.4",
          "3 -0.68",
          "4 -0.68",
          "5 -0.68",
          "6 -0.68",
          "7 -0.57",
          "8 -0.73",
          "9 0.28"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 52, 10, -1 }
      },
      {
        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 {
          "12",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "1 8 donor",
          "6 2 9 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      atom-chiral 5,
      atom-chiral-def 5,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}