PC-Compounds ::= {
  {
    id {
      id cid 49791050
    },
    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,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43
      },
      element {
        cl,
        f,
        f,
        f,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        13,
        13,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        27,
        27,
        28
      },
      aid2 {
        26,
        29,
        29,
        29,
        10,
        12,
        14,
        12,
        17,
        14,
        18,
        34,
        10,
        11,
        30,
        31,
        14,
        32,
        12,
        13,
        15,
        16,
        19,
        20,
        17,
        33,
        35,
        21,
        22,
        24,
        36,
        25,
        37,
        23,
        38,
        27,
        39,
        28,
        29,
        26,
        40,
        26,
        41,
        28,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 5,
        top 9,
        bottom 14,
        below 32,
        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,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43
        },
        conformers {
          {
            x {
              { 43711, 10, -4 },
              { -70887, 10, -4 },
              { -52592, 10, -4 },
              { -60372, 10, -4 },
              { 12184, 10, -4 },
              { -10437, 10, -4 },
              { 35367, 10, -4 },
              { -17049, 10, -4 },
              { 12304, 10, -4 },
              { 464, 10, -3 },
              { 25728, 10, -4 },
              { 25045, 10, -4 },
              { 37944, 10, -4 },
              { -8409, 10, -4 },
              { 39343, 10, -4 },
              { 49057, 10, -4 },
              { 4727, 10, -3 },
              { -30223, 10, -4 },
              { 42065, 10, -4 },
              { 37975, 10, -4 },
              { -37571, 10, -4 },
              { -35863, 10, -4 },
              { -50556, 10, -4 },
              { 43413, 10, -4 },
              { 39327, 10, -4 },
              { 42046, 10, -4 },
              { -48849, 10, -4 },
              { -56195, 10, -4 },
              { -58413, 10, -4 },
              { 1196, 10, -3 },
              { 8663, 10, -4 },
              { 2943, 10, -4 },
              { 58964, 10, -4 },
              { -13719, 10, -4 },
              { 5571, 10, -3 },
              { 43156, 10, -4 },
              { 35848, 10, -4 },
              { -33207, 10, -4 },
              { -30802, 10, -4 },
              { 45529, 10, -4 },
              { 38233, 10, -4 },
              { -5325, 10, -3 },
              { -66291, 10, -4 }
            },
            y {
              { -53178, 10, -4 },
              { -17696, 10, -4 },
              { -29206, 10, -4 },
              { -17701, 10, -4 },
              { 30412, 10, -4 },
              { 29562, 10, -4 },
              { 34153, 10, -4 },
              { 9628, 10, -4 },
              { 6056, 10, -4 },
              { 1854, 10, -3 },
              { 11951, 10, -4 },
              { 25696, 10, -4 },
              { 5991, 10, -4 },
              { 20039, 10, -4 },
              { -8366, 10, -4 },
              { 1426, 10, -3 },
              { 28079, 10, -4 },
              { 7632, 10, -4 },
              { -1582, 10, -3 },
              { -14771, 10, -4 },
              { -3447, 10, -4 },
              { 16748, 10, -4 },
              { -541, 10, -3 },
              { -29678, 10, -4 },
              { -28627, 10, -4 },
              { -36081, 10, -4 },
              { 14786, 10, -4 },
              { 3705, 10, -4 },
              { -17257, 10, -4 },
              { -1733, 10, -4 },
              { 2001, 10, -4 },
              { 18562, 10, -4 },
              { 10204, 10, -4 },
              { 2542, 10, -4 },
              { 34799, 10, -4 },
              { -10984, 10, -4 },
              { -911, 10, -3 },
              { -10578, 10, -4 },
              { 25544, 10, -4 },
              { -35358, 10, -4 },
              { -33484, 10, -4 },
              { 21878, 10, -4 },
              { 236, 10, -3 }
            },
            z {
              { -352, 10, -3 },
              { -1688, 10, -4 },
              { 687, 10, -4 },
              { 17345, 10, -4 },
              { 5207, 10, -4 },
              { -6047, 10, -4 },
              { 1511, 10, -4 },
              { 4562, 10, -4 },
              { 4038, 10, -4 },
              { 8527, 10, -4 },
              { 2406, 10, -4 },
              { 3011, 10, -4 },
              { 82, 10, -4 },
              { 1414, 10, -4 },
              { -793, 10, -4 },
              { -1464, 10, -4 },
              { -683, 10, -4 },
              { -2, 10, -2 },
              { 1068, 10, -3 },
              { -13109, 10, -4 },
              { 4025, 10, -4 },
              { -9127, 10, -4 },
              { -675, 10, -4 },
              { 9837, 10, -4 },
              { -13952, 10, -4 },
              { -2479, 10, -4 },
              { -13826, 10, -4 },
              { -9602, 10, -4 },
              { 3834, 10, -4 },
              { 11715, 10, -4 },
              { -5462, 10, -4 },
              { 19373, 10, -4 },
              { -3294, 10, -4 },
              { 11066, 10, -4 },
              { -1875, 10, -4 },
              { 20359, 10, -4 },
              { -22148, 10, -4 },
              { 10984, 10, -4 },
              { -12849, 10, -4 },
              { 1886, 10, -3 },
              { -23615, 10, -4 },
              { -20778, 10, -4 },
              { -13384, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "02F7C04A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 836783, 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 { 30563, 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 {
                  "117089 54 18055077549598756830",
                  "11719270 70 18339072787997182912",
                  "11796584 16 18116421557837075457",
                  "11963148 33 18265041604251010842",
                  "12107183 9 17984153560680789577",
                  "12422481 6 16988000471069000751",
                  "12559416 39 17978762672276579631",
                  "12623949 98 18412271635552705580",
                  "12730499 353 18339080514173966744",
                  "13553639 21 18335425672835805035",
                  "13782708 43 18187364307894495083",
                  "13955234 65 18201150074535369280",
                  "13965767 371 11095013988215236162",
                  "14429380 30 18124034529747176206",
                  "14848178 5 18269830917834156794",
                  "14910302 57 17895465947692983933",
                  "15003188 105 18187360983600559362",
                  "15019793 15 18268427009254085959",
                  "15250474 111 18057870515058960551",
                  "15392192 29 17840036143511118422",
                  "15419008 42 18190999258359207797",
                  "15537594 2 17917428786630695861",
                  "16991971 28 18270685247919508766",
                  "17492 89 18340206267987948576",
                  "17909252 39 18412540994791132296",
                  "18365409 1 17688598582136900108",
                  "19301676 85 17402045596582614295",
                  "19319366 153 18128530656110177348",
                  "20567600 70 18337383826182659762",
                  "20645477 70 18411136939859243456",
                  "21033650 10 16661204728905761117",
                  "21197605 99 18266741479318457122",
                  "21344244 246 18340502089020682932",
                  "22393880 68 17968084288508469689",
                  "23424784 1240 18409173216276096763",
                  "23559900 14 18266166254147972145",
                  "23569914 152 17763428783764361989",
                  "239999 70 18188204403191884688",
                  "25222932 49 18128816524278659078",
                  "3004659 81 18261390010397311856",
                  "3089732 80 18410016533257854879",
                  "314194 84 18202275944319060733",
                  "32027 91 18266170630613716511",
                  "345986 75 17489591142783507449",
                  "34797466 226 17023189361669604397",
                  "404807 78 17753066161171190674",
                  "4073 2 18260548969822606481",
                  "437795 96 18046075018915418619",
                  "439807 62 18259985959728898483",
                  "44062 13 18048598118700799756",
                  "4435113 14 18187942711014011387",
                  "46194498 28 17968657245272136700",
                  "50009960 94 18043224913024802698",
                  "5104073 3 18202282472590470425",
                  "613672 6 18053648201714452438",
                  "6695519 79 17838065053743179048",
                  "7970288 3 17978791208244346542",
                  "9831232 110 18262521519853209791"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 55515, 10, -2 },
                  { 1671, 10, -2 },
                  { 55, 10, -1 },
                  { 11, 10, -1 },
                  { 2296, 10, -2 },
                  { 389, 10, -2 },
                  { -8, 10, -2 },
                  { 134, 10, -1 },
                  { -88, 10, -2 },
                  { -817, 10, -2 },
                  { -9, 10, -2 },
                  { 27, 10, -2 },
                  { 39, 10, -2 },
                  { 195, 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 { 1225502, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 301, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              44,
              49,
              18,
              45,
              6,
              26,
              20,
              34,
              37,
              23,
              17,
              19,
              30,
              27,
              3,
              36,
              24,
              29,
              41,
              40,
              47,
              42,
              31,
              2,
              48,
              4,
              32,
              7,
              33,
              21,
              22,
              25,
              8,
              9,
              28,
              13,
              11,
              38,
              5,
              43,
              10,
              12,
              15,
              46,
              39,
              14,
              35,
              16
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "38",
          "1 -0.18",
          "10 0.34",
          "11 -0.14",
          "12 0.39",
          "14 0.57",
          "16 -0.15",
          "17 0.16",
          "18 0.12",
          "19 -0.15",
          "2 -0.34",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.14",
          "24 -0.15",
          "25 -0.15",
          "26 0.18",
          "27 -0.15",
          "28 -0.15",
          "29 1.16",
          "3 -0.34",
          "33 0.15",
          "34 0.37",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.34",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "5 -0.36",
          "6 -0.57",
          "7 -0.62",
          "8 -0.55",
          "9 0.14"
        }
      },
      {
        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 { 56, 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 {
          "6",
          "1 6 acceptor",
          "1 8 donor",
          "5 5 9 10 11 12 rings",
          "6 15 19 20 24 25 26 rings",
          "6 18 21 22 23 27 28 rings",
          "6 7 11 12 13 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}