PC-Compounds ::= {
  {
    id {
      id cid 2314696
    },
    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 {
        s,
        f,
        f,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        19
      },
      aid2 {
        16,
        19,
        19,
        19,
        8,
        11,
        9,
        15,
        12,
        10,
        12,
        24,
        9,
        20,
        21,
        22,
        23,
        13,
        14,
        12,
        15,
        17,
        25,
        18,
        26,
        27,
        17,
        18,
        28,
        29,
        30
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        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 {
              { -48594, 10, -4 },
              { -50383, 10, -4 },
              { -67327, 10, -4 },
              { 35912, 10, -4 },
              { 56092, 10, -4 },
              { 16464, 10, -4 },
              { 10657, 10, -4 },
              { 49041, 10, -4 },
              { 5922, 10, -3 },
              { -3406, 10, -4 },
              { 33246, 10, -4 },
              { 19329, 10, -4 },
              { -10343, 10, -4 },
              { -9901, 10, -4 },
              { 42628, 10, -4 },
              { -309, 10, -2 },
              { -24193, 10, -4 },
              { -23753, 10, -4 },
              { -53788, 10, -4 },
              { 48752, 10, -4 },
              { 51549, 10, -4 },
              { 69246, 10, -4 },
              { 59452, 10, -4 },
              { 14729, 10, -4 },
              { -5216, 10, -4 },
              { -5063, 10, -4 },
              { 40855, 10, -4 },
              { -29594, 10, -4 },
              { -28762, 10, -4 },
              { -49483, 10, -4 }
            },
            y {
              { 4297, 10, -4 },
              { -907, 10, -4 },
              { -757, 10, -3 },
              { 10935, 10, -4 },
              { -9646, 10, -4 },
              { -1819, 10, -3 },
              { 4533, 10, -4 },
              { 12833, 10, -4 },
              { 4296, 10, -4 },
              { 4476, 10, -4 },
              { -2419, 10, -4 },
              { -6332, 10, -4 },
              { 16439, 10, -4 },
              { -7539, 10, -4 },
              { -11972, 10, -4 },
              { 4368, 10, -4 },
              { 16385, 10, -4 },
              { -7595, 10, -4 },
              { -6394, 10, -4 },
              { 10285, 10, -4 },
              { 23447, 10, -4 },
              { 5854, 10, -4 },
              { 6834, 10, -4 },
              { 13724, 10, -4 },
              { 2585, 10, -3 },
              { -17173, 10, -4 },
              { -22578, 10, -4 },
              { 25806, 10, -4 },
              { -17065, 10, -4 },
              { -16415, 10, -4 }
            },
            z {
              { 8336, 10, -4 },
              { -17246, 10, -4 },
              { -5357, 10, -4 },
              { -2647, 10, -4 },
              { -1881, 10, -4 },
              { 341, 10, -3 },
              { 129, 10, -3 },
              { -8094, 10, -4 },
              { -674, 10, -4 },
              { 2964, 10, -4 },
              { -525, 10, -4 },
              { 161, 10, -3 },
              { 2298, 10, -4 },
              { 5225, 10, -4 },
              { -451, 10, -4 },
              { 6231, 10, -4 },
              { 3945, 10, -4 },
              { 6871, 10, -4 },
              { -5304, 10, -4 },
              { -18761, 10, -4 },
              { -7181, 10, -4 },
              { -4774, 10, -4 },
              { 9996, 10, -4 },
              { -333, 10, -4 },
              { 52, 10, -3 },
              { 5871, 10, -4 },
              { 67, 10, -3 },
              { 3411, 10, -4 },
              { 8726, 10, -4 },
              { -4615, 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 "002351C800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 472672, 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 { 30448, 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 {
                  "10366900 7 18342177773555840888",
                  "10968037 39 18410295826290387179",
                  "11089746 13 14273457002283008830",
                  "117890 112 12901547944346782646",
                  "12107183 9 17544761127624783168",
                  "12236239 1 18202285783793385960",
                  "13288520 33 17775847922229462857",
                  "13533116 47 17168135694662879386",
                  "13862211 1 18411418392933557538",
                  "14123256 10 18413388756451481461",
                  "14251718 22 17846499235751262937",
                  "14528608 73 18412266146658503068",
                  "15048467 5 12251898192567726087",
                  "15196674 1 18336834091500690808",
                  "17834072 33 17989205953674229017",
                  "18769570 83 14490183891566336143",
                  "19489759 90 15357697487839702077",
                  "200 152 18343864407439923785",
                  "20281389 69 8214144045167896583",
                  "20645477 70 18339647733430193422",
                  "21054139 6 18272644666795314583",
                  "21150785 3 18201438124868905253",
                  "21236236 1 18339927022347782209",
                  "21267235 1 18336841805288139858",
                  "22224240 67 10375870788880678325",
                  "23035841 295 17132115749640064031",
                  "23402539 116 18342176640143676297",
                  "23522609 53 17915208825478719561",
                  "23559900 14 18335983180837736712",
                  "2871803 45 18260830380100039738",
                  "29717793 49 18343024363408010974",
                  "300161 21 16950280728309120074",
                  "3009799 131 17749104492016686309",
                  "34797466 226 16702027517086231424",
                  "351380 3 17917705821349570527",
                  "3545911 37 18113624486255365218",
                  "4214541 1 18336271141579008968",
                  "4325135 7 18343302565255677685",
                  "4463277 17 18411704266616266297",
                  "474229 33 18411422816781806626",
                  "5104073 3 18335709278246961720",
                  "5283173 99 17604139333960337749",
                  "59755656 215 16588020170125216074",
                  "7062679 117 18201720674009653775",
                  "7226269 152 12540690414750499359",
                  "7495541 125 17275099548608556752",
                  "9709674 26 18266471918354243698"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 35772, 10, -2 },
                  { 1512, 10, -2 },
                  { 149, 10, -2 },
                  { 9, 10, -1 },
                  { 75, 10, -2 },
                  { 16, 10, -2 },
                  { 2, 10, -1 },
                  { -147, 10, -2 },
                  { 372, 10, -2 },
                  { -52, 10, -2 },
                  { -5, 10, -2 },
                  { 103, 10, -2 },
                  { 0, 10, 0 },
                  { -79, 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 { 740934, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2064, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              13,
              6,
              16,
              8,
              11,
              5,
              9,
              3,
              4,
              15,
              2,
              14,
              12,
              7,
              10
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "25",
          "1 -0.33",
          "10 0.12",
          "11 0.09",
          "12 0.62",
          "13 -0.15",
          "14 -0.15",
          "15 -0.07",
          "16 0.1",
          "17 -0.15",
          "18 -0.15",
          "19 0.91",
          "2 -0.34",
          "24 0.37",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.34",
          "4 -0.36",
          "5 -0.36",
          "6 -0.57",
          "7 -0.55",
          "8 0.28",
          "9 0.28"
        }
      },
      {
        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 { 58, 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 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "6 10 13 14 16 17 18 rings",
          "6 4 5 8 9 11 15 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      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 2
    }
  }
}