PC-Compounds ::= {
  {
    id {
      id cid 9554
    },
    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
      },
      element {
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        21,
        22,
        23
      },
      aid2 {
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        26,
        25,
        19,
        20,
        21,
        22,
        23,
        24,
        25
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -10539, 10, -4 },
              { 5434, 10, -4 },
              { 12215, 10, -4 },
              { -3328, 10, -4 },
              { -18211, 10, -4 },
              { -4525, 10, -4 },
              { 20673, 10, -4 },
              { 8055, 10, -4 },
              { -29835, 10, -4 },
              { -16932, 10, -4 },
              { 21054, 10, -4 },
              { 33419, 10, -4 },
              { -39677, 10, -4 },
              { -26826, 10, -4 },
              { -41728, 10, -4 },
              { 45699, 10, -4 },
              { 33666, 10, -4 },
              { -2911, 10, -4 },
              { 5314, 10, -4 },
              { -12138, 10, -4 },
              { 15064, 10, -4 },
              { -2285, 10, -3 },
              { 26302, 10, -4 },
              { -32786, 10, -4 },
              { 35392, 10, -4 },
              { 51534, 10, -4 }
            },
            y {
              { 19481, 10, -4 },
              { 12581, 10, -4 },
              { 16487, 10, -4 },
              { 2934, 10, -4 },
              { 1669, 10, -4 },
              { -13197, 10, -4 },
              { -7623, 10, -4 },
              { -17942, 10, -4 },
              { -17149, 10, -4 },
              { -13046, 10, -4 },
              { -612, 10, -3 },
              { -17554, 10, -4 },
              { 8422, 10, -4 },
              { 13007, 10, -4 },
              { -274, 10, -3 },
              { 3287, 10, -4 },
              { 16773, 10, -4 },
              { 8598, 10, -4 },
              { 5262, 10, -4 },
              { -2391, 10, -4 },
              { -6431, 10, -4 },
              { -7254, 10, -4 },
              { -5967, 10, -4 },
              { 3, 10, -1 },
              { 5913, 10, -4 },
              { 11082, 10, -4 }
            },
            z {
              { -2014, 10, -4 },
              { -15025, 10, -4 },
              { 10783, 10, -4 },
              { 17581, 10, -4 },
              { -21654, 10, -4 },
              { -1355, 10, -3 },
              { 19165, 10, -4 },
              { 487, 10, -3 },
              { -6823, 10, -4 },
              { 10212, 10, -4 },
              { -16013, 10, -4 },
              { -2365, 10, -4 },
              { -5956, 10, -4 },
              { 11093, 10, -4 },
              { 12669, 10, -4 },
              { 6742, 10, -4 },
              { -7043, 10, -4 },
              { -5112, 10, -4 },
              { 7274, 10, -4 },
              { -10209, 10, -4 },
              { 6776, 10, -4 },
              { -556, 10, -4 },
              { -3477, 10, -4 },
              { 4302, 10, -4 },
              { -1672, 10, -4 },
              { 793, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0000255200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 194393, 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 { 15281, 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 10953726833454187213",
                  "10863032 1 18201725062928043142",
                  "10948715 1 18410299124477273268",
                  "11132069 177 18412259532319034066",
                  "12011746 2 14189304737537720832",
                  "12403814 3 18343297054823478628",
                  "13221675 6 18334296448406580545",
                  "13224815 77 16370445561681883726",
                  "13581323 91 16271924930587665183",
                  "14223421 5 17840856688470343107",
                  "15309172 13 18410857659389125535",
                  "15775835 57 18202005434077027238",
                  "16945 1 18269543975506470611",
                  "17349148 13 12757143576418435696",
                  "18186145 218 18334576832899480542",
                  "19422 9 18342740719203965654",
                  "200 152 16660360368314936690",
                  "23402539 116 14634863171524332170",
                  "23419403 2 15176342055278797487",
                  "23557571 272 14490465379180073471",
                  "23559900 14 18341332185169846302",
                  "296302 2 18131917069743763948",
                  "474 4 18116438235606893396",
                  "74978 22 14979666732339480098"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 39364, 10, -2 },
                  { 647, 10, -2 },
                  { 161, 10, -2 },
                  { 152, 10, -2 },
                  { 49, 10, -2 },
                  { 1, 10, -2 },
                  { -1, 10, -1 },
                  { 19, 10, -2 },
                  { 6, 10, -1 },
                  { 23, 10, -2 },
                  { -7, 10, -2 },
                  { -24, 10, -2 },
                  { -2, 10, -2 },
                  { -17, 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 { 857119, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 209, 10, 0 }
              }
            }
          }
        },
        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,
              32,
              52,
              112,
              123,
              70,
              57,
              110,
              22,
              122,
              56,
              98,
              48,
              76,
              14,
              105,
              60,
              31,
              106,
              95,
              118,
              24,
              101,
              6,
              28,
              68,
              20,
              11,
              69,
              92,
              107,
              29,
              36,
              119,
              47,
              39,
              58,
              94,
              91,
              46,
              18,
              104,
              34,
              93,
              42,
              103,
              53,
              10,
              45,
              75,
              90,
              121,
              3,
              74,
              84,
              111,
              96,
              25,
              113,
              80,
              63,
              86,
              8,
              116,
              73,
              99,
              115,
              64,
              2,
              17,
              120,
              82,
              81,
              19,
              15,
              97,
              66,
              41,
              43,
              62,
              50,
              30,
              100,
              12,
              67,
              51,
              78,
              26,
              102,
              108,
              5,
              88,
              16,
              87,
              117,
              7,
              40,
              38,
              71,
              109,
              4,
              23,
              54,
              114,
              77,
              59,
              61,
              27,
              44,
              13,
              85,
              35,
              83,
              37,
              33,
              79,
              55,
              72,
              89,
              49,
              9,
              65,
              21
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "26",
          "1 -0.34",
          "10 -0.34",
          "11 -0.34",
          "12 -0.34",
          "13 -0.34",
          "14 -0.34",
          "15 -0.34",
          "16 -0.65",
          "17 -0.57",
          "18 0.68",
          "19 0.68",
          "2 -0.34",
          "20 0.68",
          "21 0.68",
          "22 0.68",
          "23 0.74",
          "24 1.02",
          "25 0.66",
          "26 0.5",
          "3 -0.34",
          "4 -0.34",
          "5 -0.34",
          "6 -0.34",
          "7 -0.34",
          "8 -0.34",
          "9 -0.34"
        }
      },
      {
        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 { 7, 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 {
          "3",
          "1 16 acceptor",
          "1 17 acceptor",
          "3 16 17 25 anion"
        }
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}