PC-Compounds ::= {
  {
    id {
      id cid 9840708
    },
    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
      },
      element {
        f,
        f,
        f,
        o,
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        10,
        10,
        10,
        12,
        12,
        12,
        13,
        13,
        13,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21
      },
      aid2 {
        23,
        23,
        23,
        11,
        14,
        10,
        14,
        15,
        11,
        14,
        16,
        22,
        24,
        11,
        12,
        13,
        25,
        26,
        27,
        28,
        29,
        30,
        22,
        31,
        32,
        17,
        18,
        19,
        33,
        20,
        34,
        21,
        23,
        21,
        35,
        24
      },
      order {
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
          31,
          32,
          33,
          34,
          35
        },
        conformers {
          {
            x {
              { -30193, 10, -4 },
              { -45623, 10, -4 },
              { -43122, 10, -4 },
              { 9266, 10, -4 },
              { 19859, 10, -4 },
              { 32583, 10, -4 },
              { 10196, 10, -4 },
              { 53766, 10, -4 },
              { -56047, 10, -4 },
              { 30604, 10, -4 },
              { 15307, 10, -4 },
              { 3571, 10, -3 },
              { 36225, 10, -4 },
              { 20573, 10, -4 },
              { 45774, 10, -4 },
              { -3736, 10, -4 },
              { -1301, 10, -3 },
              { -8126, 10, -4 },
              { -26586, 10, -4 },
              { -21702, 10, -4 },
              { -30931, 10, -4 },
              { 50213, 10, -4 },
              { -36193, 10, -4 },
              { -44806, 10, -4 },
              { 46626, 10, -4 },
              { 32863, 10, -4 },
              { 31533, 10, -4 },
              { 3248, 10, -3 },
              { 33327, 10, -4 },
              { 47161, 10, -4 },
              { 52856, 10, -4 },
              { 45158, 10, -4 },
              { -9737, 10, -4 },
              { -1299, 10, -4 },
              { -24935, 10, -4 }
            },
            y {
              { -24178, 10, -4 },
              { -15697, 10, -4 },
              { -8479, 10, -4 },
              { -21994, 10, -4 },
              { 22257, 10, -4 },
              { 317, 10, -3 },
              { 1132, 10, -4 },
              { 8956, 10, -4 },
              { 17041, 10, -4 },
              { -11021, 10, -4 },
              { -1158, 10, -3 },
              { -19641, 10, -4 },
              { -15548, 10, -4 },
              { 10296, 10, -4 },
              { 9135, 10, -4 },
              { 4376, 10, -4 },
              { -5124, 10, -4 },
              { 17064, 10, -4 },
              { -1957, 10, -4 },
              { 20231, 10, -4 },
              { 10722, 10, -4 },
              { 9024, 10, -4 },
              { -12396, 10, -4 },
              { 14213, 10, -4 },
              { -19257, 10, -4 },
              { -30136, 10, -4 },
              { -16376, 10, -4 },
              { -928, 10, -3 },
              { -25881, 10, -4 },
              { -15076, 10, -4 },
              { 3913, 10, -4 },
              { 19509, 10, -4 },
              { -14903, 10, -4 },
              { 24617, 10, -4 },
              { 30134, 10, -4 }
            },
            z {
              { -9627, 10, -4 },
              { 3038, 10, -4 },
              { -17322, 10, -4 },
              { 8398, 10, -4 },
              { -501, 10, -4 },
              { 3364, 10, -4 },
              { 3803, 10, -4 },
              { -22886, 10, -4 },
              { 1613, 10, -4 },
              { 5727, 10, -4 },
              { 6077, 10, -4 },
              { -5804, 10, -4 },
              { 19188, 10, -4 },
              { 208, 10, -3 },
              { 2086, 10, -4 },
              { 3303, 10, -4 },
              { -1049, 10, -4 },
              { 717, 10, -3 },
              { -1531, 10, -4 },
              { 6689, 10, -4 },
              { 2339, 10, -4 },
              { -11841, 10, -4 },
              { -6253, 10, -4 },
              { 1938, 10, -4 },
              { -6578, 10, -4 },
              { -4434, 10, -4 },
              { -154, 10, -2 },
              { 27366, 10, -4 },
              { 21409, 10, -4 },
              { 19384, 10, -4 },
              { 8568, 10, -4 },
              { 5557, 10, -4 },
              { -4437, 10, -4 },
              { 10937, 10, -4 },
              { 9811, 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 "0096284400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 573208, 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 { 35523, 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 {
                  "10062212 137 18340474617592186075",
                  "10616163 171 18271524290432464815",
                  "11796584 16 16415487021528477766",
                  "12236239 1 18335703827558831264",
                  "12390115 104 17487350244330516713",
                  "12553582 1 18201148970728409767",
                  "12616971 3 18114456769381432370",
                  "12788726 201 18413672400444640995",
                  "13140716 1 18340475717019392193",
                  "13224815 77 18410288103591179050",
                  "13631057 29 17678465387821410507",
                  "13760787 19 18411138026195474673",
                  "13760787 5 17967527943845393586",
                  "14790565 3 18055921983329651121",
                  "15196674 1 18411697673218903219",
                  "15537594 2 18410586075685064185",
                  "16752209 62 17988063561662870487",
                  "17492 89 18412542102486882403",
                  "18186145 218 17967525753549287651",
                  "18681886 176 18201716301949243880",
                  "19050596 39 18338507556545273755",
                  "200 152 18340758313008816913",
                  "21033648 144 16806738471844071820",
                  "21267235 1 18341619269400147787",
                  "21634736 98 18269548515096946468",
                  "22393880 68 18342175596192505252",
                  "23402655 69 18409446977158889912",
                  "23557571 272 17632302288991457893",
                  "23559900 14 18060416898358289264",
                  "25147074 1 18334008368361051602",
                  "2838139 119 16588590928603326268",
                  "300161 21 18411410700647286241",
                  "3004659 81 18337390427362712258",
                  "312423 11 18335421223433152330",
                  "335352 9 18269270162693413391",
                  "34797466 226 17131547335997846208",
                  "34934 24 18410851024007440889",
                  "4280585 95 17552937135203457238",
                  "474 4 17894641357059084764",
                  "4990 188 17988933275518534412",
                  "5104073 3 18411412904170900531",
                  "57096353 35 18409727382952494628",
                  "633830 44 17604152523630258528",
                  "67856867 119 18336817654987877496",
                  "90127 26 15339116823087040547",
                  "9709674 26 18412545418106299747"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 44042, 10, -2 },
                  { 1153, 10, -2 },
                  { 241, 10, -2 },
                  { 128, 10, -2 },
                  { 162, 10, -2 },
                  { 44, 10, -2 },
                  { -34, 10, -2 },
                  { -154, 10, -2 },
                  { -338, 10, -2 },
                  { 49, 10, -2 },
                  { 7, 10, -2 },
                  { -139, 10, -2 },
                  { 21, 10, -2 },
                  { -201, 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 { 948315, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2431, 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,
              20,
              8,
              21,
              2,
              7,
              10,
              22,
              4,
              9,
              16,
              3,
              15,
              18,
              12,
              5,
              19,
              6,
              14,
              11,
              13,
              17
            }
          }
        }
      }
    },
    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 -0.34",
          "10 0.36",
          "11 0.57",
          "14 0.69",
          "15 0.5",
          "16 0.12",
          "17 -0.15",
          "18 -0.15",
          "19 -0.14",
          "2 -0.34",
          "20 -0.15",
          "21 0.07",
          "22 0.36",
          "23 1.16",
          "24 0.48",
          "3 -0.34",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "4 -0.57",
          "5 -0.57",
          "6 -0.66",
          "7 -0.24",
          "8 -0.56",
          "9 -0.56"
        }
      },
      {
        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 { 36, 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 {
          "7",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "3 10 12 13 hydrophobe",
          "5 6 7 10 11 14 rings",
          "6 16 17 18 19 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}