PC-Compounds ::= {
  {
    id {
      id cid 16121717
    },
    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,
        31,
        32,
        33,
        34,
        35
      },
      element {
        cl,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        15,
        15,
        16,
        16,
        17,
        18
      },
      aid2 {
        17,
        14,
        5,
        13,
        30,
        14,
        34,
        35,
        6,
        7,
        19,
        8,
        10,
        20,
        9,
        14,
        21,
        11,
        22,
        23,
        12,
        24,
        25,
        13,
        15,
        12,
        26,
        27,
        28,
        29,
        16,
        17,
        31,
        18,
        32,
        18,
        33
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 3,
        top 6,
        bottom 7,
        below 19,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 5,
        top 8,
        bottom 10,
        below 20,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 5,
        top 9,
        bottom 14,
        below 21,
        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,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35
        },
        conformers {
          {
            x {
              { -52903, 10, -4 },
              { 35507, 10, -4 },
              { 3682, 10, -4 },
              { 39787, 10, -4 },
              { 9994, 10, -4 },
              { -733, 10, -4 },
              { 23523, 10, -4 },
              { 142, 10, -3 },
              { 23543, 10, -4 },
              { -13295, 10, -4 },
              { 3735, 10, -4 },
              { 1828, 10, -3 },
              { -10031, 10, -4 },
              { 33391, 10, -4 },
              { -26447, 10, -4 },
              { -19861, 10, -4 },
              { -36434, 10, -4 },
              { -3316, 10, -3 },
              { 11756, 10, -4 },
              { -1552, 10, -4 },
              { 27189, 10, -4 },
              { -7435, 10, -4 },
              { 9735, 10, -4 },
              { 3384, 10, -3 },
              { 17973, 10, -4 },
              { -2778, 10, -4 },
              { 871, 10, -4 },
              { 24669, 10, -4 },
              { 19257, 10, -4 },
              { 768, 10, -3 },
              { -28835, 10, -4 },
              { -17381, 10, -4 },
              { -40944, 10, -4 },
              { 37831, 10, -4 },
              { 4671, 10, -3 }
            },
            y {
              { 2651, 10, -4 },
              { -16102, 10, -4 },
              { -1208, 10, -3 },
              { -11532, 10, -4 },
              { -3601, 10, -4 },
              { 6839, 10, -4 },
              { 1857, 10, -4 },
              { 21501, 10, -4 },
              { 8547, 10, -4 },
              { 922, 10, -4 },
              { 24314, 10, -4 },
              { 22842, 10, -4 },
              { -9968, 10, -4 },
              { -9497, 10, -4 },
              { 4944, 10, -4 },
              { -1678, 10, -3 },
              { -2045, 10, -4 },
              { -12813, 10, -4 },
              { -10099, 10, -4 },
              { 6383, 10, -4 },
              { 9132, 10, -4 },
              { 27204, 10, -4 },
              { 25611, 10, -4 },
              { 899, 10, -3 },
              { 2591, 10, -4 },
              { 18213, 10, -4 },
              { 34747, 10, -4 },
              { 29129, 10, -4 },
              { 26804, 10, -4 },
              { -20766, 10, -4 },
              { 1336, 10, -3 },
              { -25057, 10, -4 },
              { -18184, 10, -4 },
              { -5953, 10, -4 },
              { -18877, 10, -4 }
            },
            z {
              { -2424, 10, -4 },
              { 8056, 10, -4 },
              { 3098, 10, -4 },
              { -14085, 10, -4 },
              { -7078, 10, -4 },
              { -11527, 10, -4 },
              { -2317, 10, -4 },
              { -7653, 10, -4 },
              { 11467, 10, -4 },
              { -5684, 10, -4 },
              { 7192, 10, -4 },
              { 11482, 10, -4 },
              { 2414, 10, -4 },
              { -2085, 10, -4 },
              { -7398, 10, -4 },
              { 9385, 10, -4 },
              { -608, 10, -4 },
              { 7765, 10, -4 },
              { -15787, 10, -4 },
              { -22473, 10, -4 },
              { -9688, 10, -4 },
              { -10767, 10, -4 },
              { -13514, 10, -4 },
              { 15283, 10, -4 },
              { 188, 10, -2 },
              { 1354, 10, -3 },
              { 9061, 10, -4 },
              { 5156, 10, -4 },
              { 2167, 10, -3 },
              { 6356, 10, -4 },
              { -13825, 10, -4 },
              { 1595, 10, -3 },
              { 13135, 10, -4 },
              { -22334, 10, -4 },
              { -15113, 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 "00F5FF7500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 603638, 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 { 35743, 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 {
                  "104564 63 18197225745493947040",
                  "11640471 11 16055467482131047088",
                  "11680986 33 18265052612293647889",
                  "12011746 2 18412266124961964844",
                  "12403259 226 18335415825007232301",
                  "12403259 415 18186794786852062341",
                  "12507560 14 18130784542649824599",
                  "12716301 132 17315604397403765565",
                  "12760667 363 18197223538292830814",
                  "13134695 92 18131631201000211437",
                  "13296908 3 18261109720346271683",
                  "13571099 22 18343304803181597425",
                  "13583140 156 17058358426489426155",
                  "13760787 19 14273456990004729363",
                  "13922767 16 18412825811220340785",
                  "14115302 16 18040445390483661039",
                  "14178342 30 17832695052006372354",
                  "14251739 40 17132112450672436799",
                  "15219456 202 18338796848457388889",
                  "15375462 478 17060341807626034497",
                  "15848700 24 18343581815602787878",
                  "15848702 151 17917993850024310335",
                  "16752209 62 17096347498174535853",
                  "16945 1 18339910571957802613",
                  "17804303 29 18261116287704643247",
                  "1813 80 16772976722083644324",
                  "18186145 218 18335974333806025693",
                  "19049666 15 18336535071297771777",
                  "192875 21 16845576422223984193",
                  "19422 9 13407338652248702381",
                  "19784866 170 18193545882330095296",
                  "20511035 2 18193002744785938711",
                  "21041028 32 18131352981645738721",
                  "22892500 29 18201434813391253473",
                  "23175994 123 18271251538402054230",
                  "23184049 59 18202842162399436638",
                  "23402539 116 18272362032593671647",
                  "23419403 2 18267840861939140820",
                  "23493267 7 16081645561545849357",
                  "23557571 272 14189314646480693873",
                  "23559900 14 18260548948173215916",
                  "2748010 2 18263072361433870084",
                  "3286 77 18341611551211963821",
                  "4340502 62 12035738608630187829",
                  "495365 180 18059001891011746553",
                  "5104073 3 18410014381731967275",
                  "53812653 166 18261106392120916865",
                  "7364860 26 18120946254454567300",
                  "81228 2 18054523408601322200",
                  "9709674 26 18191585474609276875"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 35647, 10, -2 },
                  { 731, 10, -2 },
                  { 22, 10, -1 },
                  { 119, 10, -2 },
                  { 471, 10, -2 },
                  { 1, 10, 0 },
                  { 1, 10, -2 },
                  { -232, 10, -2 },
                  { 21, 10, -2 },
                  { -123, 10, -2 },
                  { -56, 10, -2 },
                  { -5, 10, -1 },
                  { 11, 10, -2 },
                  { 107, 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 { 759172, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1982, 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,
              9,
              26,
              21,
              7,
              33,
              28,
              25,
              22,
              12,
              16,
              17,
              4,
              31,
              8,
              10,
              11,
              19,
              5,
              6,
              29,
              23,
              20,
              27,
              13,
              15,
              18,
              2,
              3,
              30,
              14,
              34,
              32,
              24
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "20",
          "1 -0.18",
          "10 -0.14",
          "13 0.1",
          "14 0.57",
          "15 -0.15",
          "16 -0.15",
          "17 0.18",
          "18 -0.15",
          "2 -0.57",
          "3 -0.87",
          "30 0.4",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.37",
          "35 0.37",
          "4 -0.8",
          "5 0.37",
          "6 0.14",
          "7 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 { 22, 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 {
          "7",
          "1 2 acceptor",
          "1 3 cation",
          "1 3 donor",
          "1 4 donor",
          "5 3 5 6 10 13 rings",
          "6 10 13 15 16 17 18 rings",
          "7 5 6 7 8 9 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      atom-chiral 3,
      atom-chiral-def 0,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}