PC-Compounds ::= {
  {
    id {
      id cid 43553237
    },
    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
      },
      element {
        cl,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        16
      },
      aid2 {
        15,
        10,
        17,
        7,
        11,
        19,
        9,
        10,
        22,
        17,
        28,
        29,
        8,
        10,
        18,
        9,
        12,
        13,
        14,
        20,
        21,
        15,
        23,
        16,
        24,
        17,
        25,
        26,
        16,
        27
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 4,
        top 8,
        bottom 10,
        below 18,
        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
        },
        conformers {
          {
            x {
              { -41652, 10, -4 },
              { 8249, 10, -4 },
              { 49723, 10, -4 },
              { 9306, 10, -4 },
              { -14239, 10, -4 },
              { 56345, 10, -4 },
              { -643, 10, -4 },
              { -14681, 10, -4 },
              { -22218, 10, -4 },
              { -1134, 10, -4 },
              { 22601, 10, -4 },
              { -20484, 10, -4 },
              { -35582, 10, -4 },
              { 32943, 10, -4 },
              { -34018, 10, -4 },
              { -41497, 10, -4 },
              { 46982, 10, -4 },
              { 1301, 10, -4 },
              { 7061, 10, -4 },
              { 22791, 10, -4 },
              { 25461, 10, -4 },
              { -17585, 10, -4 },
              { -14651, 10, -4 },
              { -4132, 10, -3 },
              { 32914, 10, -4 },
              { 30566, 10, -4 },
              { -52018, 10, -4 },
              { 53839, 10, -4 },
              { 66171, 10, -4 }
            },
            y {
              { -29471, 10, -4 },
              { 26953, 10, -4 },
              { -1309, 10, -4 },
              { -231, 10, -3 },
              { 21893, 10, -4 },
              { -12868, 10, -4 },
              { 4245, 10, -4 },
              { -276, 10, -4 },
              { 1052, 10, -3 },
              { 19138, 10, -4 },
              { -1214, 10, -4 },
              { -12732, 10, -4 },
              { 9419, 10, -4 },
              { -7873, 10, -4 },
              { -1412, 10, -3 },
              { -3141, 10, -4 },
              { -6853, 10, -4 },
              { 3336, 10, -4 },
              { -12226, 10, -4 },
              { -6018, 10, -4 },
              { 9257, 10, -4 },
              { 30938, 10, -4 },
              { -21136, 10, -4 },
              { 17897, 10, -4 },
              { -3168, 10, -4 },
              { -18503, 10, -4 },
              { -4325, 10, -4 },
              { -17396, 10, -4 },
              { -12953, 10, -4 }
            },
            z {
              { -2594, 10, -4 },
              { -1946, 10, -4 },
              { -10095, 10, -4 },
              { 3008, 10, -4 },
              { 2605, 10, -4 },
              { 8646, 10, -4 },
              { -5326, 10, -4 },
              { -2593, 10, -4 },
              { 1973, 10, -4 },
              { -1502, 10, -4 },
              { -2865, 10, -4 },
              { -4116, 10, -4 },
              { 5243, 10, -4 },
              { 615, 10, -3 },
              { -871, 10, -4 },
              { 3774, 10, -4 },
              { 508, 10, -4 },
              { -16082, 10, -4 },
              { 389, 10, -3 },
              { -12731, 10, -4 },
              { -4315, 10, -4 },
              { 5709, 10, -4 },
              { -7742, 10, -4 },
              { 8804, 10, -4 },
              { 16062, 10, -4 },
              { 7461, 10, -4 },
              { 627, 10, -3 },
              { 17378, 10, -4 },
              { 6118, 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 "029891D500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 35736, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 40685, 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 {
                  "10616163 171 18412263913223294358",
                  "11045515 52 17821726118039471612",
                  "11046707 91 18410571794892359411",
                  "12236239 1 17894917303911400830",
                  "12553582 1 18335128804616033867",
                  "13140716 1 18270969045998337385",
                  "13167823 11 18188207590305408226",
                  "13214271 11 18201152170193884205",
                  "13288520 33 18410856555366135742",
                  "13740256 8 18337674221115392970",
                  "14178342 30 17987536869802262739",
                  "15196674 1 18339361967110929129",
                  "15209289 33 18260551129853371003",
                  "15375462 189 18186237312079661986",
                  "15415430 10 18410853295644324015",
                  "15536298 74 18270399511512177312",
                  "16945 1 18270133340004764413",
                  "17804303 29 18273496784037759953",
                  "1813 80 17822587022642619014",
                  "18186145 218 12901552350930435791",
                  "200 152 17458064837685502546",
                  "20281475 54 18335420205077172332",
                  "21029758 27 18333739021870987109",
                  "21267235 1 18410302432003160755",
                  "21452121 71 18335145348740172605",
                  "21501502 16 18268719492515877149",
                  "21650355 55 18413387618607141825",
                  "22950370 63 18409733962990253890",
                  "2297311 6 18200887192677031460",
                  "23366157 5 18044095884984111012",
                  "23402539 116 18410005524924151542",
                  "23557571 272 17987249841417001620",
                  "23559900 14 18340758342783899065",
                  "23622692 118 18199462345998770151",
                  "25147074 1 18268446787851932901",
                  "2838139 119 13829297057346296867",
                  "335352 9 18411418428337580095",
                  "34934 24 18263077713432528185",
                  "5104073 3 18271812379621557425",
                  "5486654 36 18188781655623674915",
                  "573450 72 18262794069465821154",
                  "76465 3 18268427009416823615",
                  "7970288 3 18338229478756942338"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 32504, 10, -2 },
                  { 1031, 10, -2 },
                  { 25, 10, -1 },
                  { 78, 10, -2 },
                  { 1267, 10, -2 },
                  { 24, 10, -2 },
                  { -1, 10, -2 },
                  { -717, 10, -2 },
                  { 103, 10, -2 },
                  { -22, 10, -1 },
                  { -7, 10, -2 },
                  { 35, 10, -2 },
                  { -8, 10, -2 },
                  { -83, 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 { 680404, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1854, 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,
              95,
              73,
              94,
              22,
              14,
              93,
              48,
              105,
              86,
              17,
              101,
              6,
              98,
              87,
              19,
              78,
              102,
              74,
              7,
              41,
              85,
              61,
              104,
              28,
              72,
              99,
              13,
              97,
              24,
              92,
              21,
              30,
              103,
              75,
              35,
              66,
              29,
              36,
              76,
              69,
              3,
              37,
              10,
              34,
              71,
              100,
              91,
              4,
              33,
              106,
              5,
              43,
              2,
              62,
              52,
              64,
              53,
              45,
              38,
              9,
              44,
              8,
              58,
              89,
              67,
              68,
              60,
              42,
              39,
              80,
              51,
              96,
              50,
              82,
              18,
              55,
              46,
              70,
              23,
              20,
              90,
              79,
              25,
              54,
              77,
              88,
              83,
              81,
              40,
              49,
              57,
              84,
              27,
              32,
              63,
              26,
              65,
              56,
              15,
              59,
              16,
              11,
              12,
              47,
              31
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "24",
          "1 -0.18",
          "10 0.57",
          "11 0.27",
          "12 -0.15",
          "13 -0.15",
          "14 0.06",
          "15 0.18",
          "16 -0.15",
          "17 0.57",
          "19 0.36",
          "2 -0.57",
          "22 0.37",
          "23 0.15",
          "24 0.15",
          "27 0.15",
          "28 0.37",
          "29 0.37",
          "3 -0.57",
          "4 -0.9",
          "5 -0.55",
          "6 -0.8",
          "7 0.47",
          "8 -0.14",
          "9 0.12"
        }
      },
      {
        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 { 44, 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 {
          "8",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "1 5 donor",
          "1 6 donor",
          "5 5 7 8 9 10 rings",
          "6 8 9 12 13 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      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 6
    }
  }
}