PC-Compounds ::= {
  {
    id {
      id cid 2762738
    },
    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,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        15
      },
      aid2 {
        14,
        6,
        12,
        13,
        8,
        9,
        21,
        5,
        6,
        16,
        17,
        7,
        9,
        18,
        19,
        8,
        10,
        11,
        20,
        14,
        22,
        15,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        15,
        30
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { -2655, 10, -3 },
              { 38616, 10, -4 },
              { -13472, 10, -4 },
              { 16712, 10, -4 },
              { 3288, 10, -4 },
              { 25496, 10, -4 },
              { -8312, 10, -4 },
              { -18687, 10, -4 },
              { -199, 10, -4 },
              { -10992, 10, -4 },
              { -3166, 10, -3 },
              { 46514, 10, -4 },
              { 37252, 10, -4 },
              { -23923, 10, -4 },
              { -34083, 10, -4 },
              { 21756, 10, -4 },
              { 15259, 10, -4 },
              { 26742, 10, -4 },
              { 20257, 10, -4 },
              { 5557, 10, -4 },
              { -18695, 10, -4 },
              { -319, 10, -3 },
              { -39576, 10, -4 },
              { 47749, 10, -4 },
              { 41897, 10, -4 },
              { 56591, 10, -4 },
              { 47006, 10, -4 },
              { 30467, 10, -4 },
              { 3394, 10, -3 },
              { -44052, 10, -4 }
            },
            y {
              { -29021, 10, -4 },
              { -2731, 10, -4 },
              { 2396, 10, -3 },
              { 5586, 10, -4 },
              { 10458, 10, -4 },
              { 2348, 10, -4 },
              { 2503, 10, -4 },
              { 11218, 10, -4 },
              { 23601, 10, -4 },
              { -11316, 10, -4 },
              { 6787, 10, -4 },
              { -6125, 10, -4 },
              { -1441, 10, -3 },
              { -15894, 10, -4 },
              { -6962, 10, -4 },
              { 13096, 10, -4 },
              { -3203, 10, -4 },
              { 11504, 10, -4 },
              { -4868, 10, -4 },
              { 32735, 10, -4 },
              { 32358, 10, -4 },
              { -1842, 10, -3 },
              { 13731, 10, -4 },
              { 2651, 10, -4 },
              { -14123, 10, -4 },
              { -9328, 10, -4 },
              { -19199, 10, -4 },
              { -21969, 10, -4 },
              { -11617, 10, -4 },
              { -10738, 10, -4 }
            },
            z {
              { 408, 10, -4 },
              { -429, 10, -4 },
              { -1265, 10, -4 },
              { 7942, 10, -4 },
              { 4162, 10, -4 },
              { -4294, 10, -4 },
              { 2009, 10, -4 },
              { -1376, 10, -4 },
              { 2069, 10, -4 },
              { 2621, 10, -4 },
              { -4185, 10, -4 },
              { -12276, 10, -4 },
              { 8286, 10, -4 },
              { -162, 10, -4 },
              { -351, 10, -3 },
              { 14164, 10, -4 },
              { 14315, 10, -4 },
              { -10226, 10, -4 },
              { -1072, 10, -3 },
              { 2642, 10, -4 },
              { -3346, 10, -4 },
              { 5201, 10, -4 },
              { -6794, 10, -4 },
              { -1872, 10, -3 },
              { -18181, 10, -4 },
              { -9403, 10, -4 },
              { 9796, 10, -4 },
              { 4162, 10, -4 },
              { 18335, 10, -4 },
              { -5632, 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 "002A27F200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 24875, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 25463, 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 {
                  "10465860 71 18335144210747997116",
                  "10616163 171 18411421683311458110",
                  "11127187 94 18408038511527717053",
                  "11543360 7 16226051127712185906",
                  "12032990 46 18339079397291890099",
                  "12553582 1 18410011056773470146",
                  "13296908 3 18340763853200182712",
                  "14115302 16 18333454243916609605",
                  "14790565 3 17979638935930580233",
                  "14911166 2 18337098013172825253",
                  "15669948 3 18335983069505813506",
                  "16752209 62 18191849163841337841",
                  "16945 1 18336248112106682153",
                  "17804303 29 18342739624092767729",
                  "17870717 6 18270978834112721814",
                  "18186145 218 11242514580491644384",
                  "19107657 162 18131071524291541030",
                  "20281407 28 18342176674286838264",
                  "20645476 183 17530964670388796675",
                  "20871998 22 18123185964051131457",
                  "20871999 31 18333730221430087821",
                  "21061003 4 16917068849989431696",
                  "21634736 98 18262240023005945548",
                  "23402539 116 18270388404800395309",
                  "23403322 49 18272656701673154694",
                  "23557571 272 18201151075663409272",
                  "23559900 14 18341041948691967032",
                  "238078 22 18339372949732441828",
                  "2748010 2 18120919862212790601",
                  "559249 180 17899126114802117130",
                  "603831 33 18113338587979245858",
                  "67856867 119 18187361065547659876",
                  "7364860 26 17981322614285956601",
                  "8809292 202 18410012160590458659",
                  "9709674 26 18271246002564120022"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 29146, 10, -2 },
                  { 73, 10, -1 },
                  { 239, 10, -2 },
                  { 86, 10, -2 },
                  { 757, 10, -2 },
                  { 16, 10, -2 },
                  { 6, 10, -2 },
                  { 355, 10, -2 },
                  { 172, 10, -2 },
                  { -181, 10, -2 },
                  { -18, 10, -2 },
                  { 71, 10, -2 },
                  { 7, 10, -2 },
                  { 2, 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 { 618568, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1663, 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,
              6,
              8,
              9,
              3,
              5,
              2,
              10,
              4,
              7
            }
          }
        }
      }
    },
    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 -0.15",
          "11 -0.15",
          "12 0.27",
          "13 0.27",
          "14 0.19",
          "15 -0.15",
          "2 -0.81",
          "20 0.15",
          "21 0.27",
          "22 0.15",
          "23 0.15",
          "3 0.03",
          "30 0.15",
          "4 0.18",
          "5 -0.18",
          "6 0.27",
          "8 -0.15",
          "9 -0.3"
        }
      },
      {
        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 {
          "5",
          "1 2 cation",
          "1 3 cation",
          "1 3 donor",
          "5 3 5 7 8 9 rings",
          "6 7 8 10 11 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      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 1
    }
  }
}