PC-Compounds ::= {
  {
    id {
      id cid 54705971
    },
    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
      },
      element {
        f,
        o,
        o,
        n,
        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,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16
      },
      aid2 {
        17,
        9,
        31,
        12,
        11,
        12,
        24,
        6,
        7,
        18,
        19,
        8,
        20,
        21,
        9,
        12,
        13,
        22,
        23,
        10,
        11,
        14,
        15,
        25,
        26,
        27,
        16,
        28,
        17,
        29,
        17,
        30
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { 51267, 10, -4 },
              { -4419, 10, -4 },
              { -16223, 10, -4 },
              { 5454, 10, -4 },
              { -25989, 10, -4 },
              { -3449, 10, -3 },
              { -11415, 10, -4 },
              { -49293, 10, -4 },
              { -2018, 10, -4 },
              { 12106, 10, -4 },
              { 15413, 10, -4 },
              { -7745, 10, -4 },
              { -57966, 10, -4 },
              { 22471, 10, -4 },
              { 28559, 10, -4 },
              { 35627, 10, -4 },
              { 38661, 10, -4 },
              { -29371, 10, -4 },
              { -27648, 10, -4 },
              { -31299, 10, -4 },
              { -33175, 10, -4 },
              { -52517, 10, -4 },
              { -50832, 10, -4 },
              { 8196, 10, -4 },
              { -55208, 10, -4 },
              { -68502, 10, -4 },
              { -56928, 10, -4 },
              { 20483, 10, -4 },
              { 31016, 10, -4 },
              { 43502, 10, -4 },
              { -13959, 10, -4 }
            },
            y {
              { 5351, 10, -4 },
              { -23677, 10, -4 },
              { 22709, 10, -4 },
              { 16712, 10, -4 },
              { -3037, 10, -4 },
              { -1233, 10, -4 },
              { -601, 10, -4 },
              { -344, 10, -3 },
              { -10124, 10, -4 },
              { -6641, 10, -4 },
              { 6923, 10, -4 },
              { 13888, 10, -4 },
              { -1313, 10, -4 },
              { -16045, 10, -4 },
              { 11012, 10, -4 },
              { -11993, 10, -4 },
              { 1511, 10, -4 },
              { 3825, 10, -4 },
              { -13029, 10, -4 },
              { -8353, 10, -4 },
              { 8804, 10, -4 },
              { 3474, 10, -4 },
              { -13615, 10, -4 },
              { 2645, 10, -3 },
              { -8271, 10, -4 },
              { -2965, 10, -4 },
              { 8894, 10, -4 },
              { -26684, 10, -4 },
              { 21548, 10, -4 },
              { -19431, 10, -4 },
              { -25243, 10, -4 }
            },
            z {
              { 6099, 10, -4 },
              { -4598, 10, -4 },
              { -5354, 10, -4 },
              { -1307, 10, -4 },
              { -8121, 10, -4 },
              { 4398, 10, -4 },
              { -5266, 10, -4 },
              { 1273, 10, -4 },
              { -3813, 10, -4 },
              { -1249, 10, -4 },
              { 66, 10, -4 },
              { -4038, 10, -4 },
              { 1358, 10, -3 },
              { -227, 10, -4 },
              { 258, 10, -3 },
              { 2268, 10, -4 },
              { 3709, 10, -4 },
              { -15997, 10, -4 },
              { -12293, 10, -4 },
              { 12117, 10, -4 },
              { 8608, 10, -4 },
              { -6601, 10, -4 },
              { -2505, 10, -4 },
              { -355, 10, -4 },
              { 21569, 10, -4 },
              { 11122, 10, -4 },
              { 17397, 10, -4 },
              { -1282, 10, -4 },
              { 3612, 10, -4 },
              { 3086, 10, -4 },
              { -5355, 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 "0342BF3300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 320763, 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 { 3047, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10354089 29 18272094906870555731",
                  "10967382 1 18411410722591341806",
                  "11132069 177 18271799138000084271",
                  "11796584 16 16298103190444147603",
                  "12032990 46 18336265647972640702",
                  "12236239 1 17704070699124455615",
                  "12251169 10 18342459261697066567",
                  "12390115 104 18129674006173835432",
                  "13140716 1 18194115459190635704",
                  "13862211 1 18409158926730089719",
                  "14252887 29 18411145705644719579",
                  "14790565 3 17397839349825037684",
                  "15048467 5 17418374709468462896",
                  "15196674 1 18338513036807498564",
                  "15209294 21 17775288248697980169",
                  "15309172 13 18341889688624746967",
                  "16945 1 18339063978464799100",
                  "17834072 8 10231755600008094496",
                  "17844478 74 18260263027583658989",
                  "18785283 64 17824552000187813701",
                  "20261772 1 18341894112673144335",
                  "20510252 161 18272645702082632992",
                  "21029758 27 18187083970424871652",
                  "21267235 1 18337393747646836050",
                  "21637258 2 15647045014881037507",
                  "22182313 1 18266453217997597876",
                  "22854114 59 18413671305465389323",
                  "23184049 59 18413392046713032295",
                  "2334 1 17689706885055782444",
                  "23402539 116 18270668852947443967",
                  "26918003 58 17822009822203837491",
                  "2748010 2 18194953059438866052",
                  "465052 167 18114190756471843971",
                  "5104073 3 18266168440665874952"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 32586, 10, -2 },
                  { 958, 10, -2 },
                  { 182, 10, -2 },
                  { 86, 10, -2 },
                  { 723, 10, -2 },
                  { 8, 10, -2 },
                  { -1, 10, -1 },
                  { -6, 10, -1 },
                  { -41, 10, -1 },
                  { -54, 10, -2 },
                  { 29, 10, -2 },
                  { 67, 10, -2 },
                  { -1, 10, -2 },
                  { 23, 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 { 692453, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1825, 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,
              5,
              6,
              7,
              8,
              4,
              3,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "19",
          "1 -0.19",
          "10 0.03",
          "11 0.12",
          "12 0.62",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 0.19",
          "2 -0.53",
          "24 0.37",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.45",
          "4 -0.55",
          "5 0.14",
          "7 -0.12",
          "9 0.05"
        }
      },
      {
        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 { 3, 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 {
          "6",
          "1 13 hydrophobe",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 donor",
          "6 10 11 14 15 16 17 rings",
          "6 4 7 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 15
    }
  }
}