PC-Compounds ::= {
  {
    id {
      id cid 389053
    },
    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
      },
      element {
        f,
        f,
        f,
        f,
        f,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 7,
          value -1
        },
        {
          aid 12,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        15,
        19,
        19,
        20
      },
      aid2 {
        14,
        14,
        17,
        17,
        17,
        16,
        12,
        12,
        13,
        16,
        25,
        15,
        18,
        19,
        18,
        20,
        18,
        14,
        21,
        22,
        17,
        16,
        23,
        24,
        20,
        26,
        27
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -20298, 10, -4 },
              { -28711, 10, -4 },
              { -41832, 10, -4 },
              { -50356, 10, -4 },
              { -47246, 10, -4 },
              { 3204, 10, -4 },
              { 36854, 10, -4 },
              { 16279, 10, -4 },
              { -8719, 10, -4 },
              { 27527, 10, -4 },
              { 44516, 10, -4 },
              { 28717, 10, -4 },
              { -21855, 10, -4 },
              { -28135, 10, -4 },
              { 15199, 10, -4 },
              { 2858, 10, -4 },
              { -42016, 10, -4 },
              { 33507, 10, -4 },
              { 34999, 10, -4 },
              { 45508, 10, -4 },
              { -27859, 10, -4 },
              { -21085, 10, -4 },
              { 14565, 10, -4 },
              { 15959, 10, -4 },
              { -7979, 10, -4 },
              { 32398, 10, -4 },
              { 53731, 10, -4 }
            },
            y {
              { 8961, 10, -4 },
              { 8961, 10, -4 },
              { -5659, 10, -4 },
              { -5669, 10, -4 },
              { 13193, 10, -4 },
              { -9956, 10, -4 },
              { 26322, 10, -4 },
              { 18683, 10, -4 },
              { -10384, 10, -4 },
              { -7615, 10, -4 },
              { 802, 10, -4 },
              { 16658, 10, -4 },
              { -11668, 10, -4 },
              { 1899, 10, -4 },
              { -829, 10, -3 },
              { -9625, 10, -4 },
              { 948, 10, -4 },
              { 3641, 10, -4 },
              { -18325, 10, -4 },
              { -12874, 10, -4 },
              { -17359, 10, -4 },
              { -17406, 10, -4 },
              { 381, 10, -4 },
              { -17187, 10, -4 },
              { -9922, 10, -4 },
              { -2852, 10, -3 },
              { -18104, 10, -4 }
            },
            z {
              { 6484, 10, -4 },
              { -13636, 10, -4 },
              { 15522, 10, -4 },
              { -456, 10, -3 },
              { 597, 10, -3 },
              { 9532, 10, -4 },
              { -1405, 10, -4 },
              { -1882, 10, -4 },
              { -10406, 10, -4 },
              { -3616, 10, -4 },
              { 7669, 10, -4 },
              { -8, 10, -2 },
              { -4685, 10, -4 },
              { -2058, 10, -4 },
              { -11401, 10, -4 },
              { -2739, 10, -4 },
              { 3744, 10, -4 },
              { 1072, 10, -4 },
              { 99, 10, -4 },
              { 7096, 10, -4 },
              { -11856, 10, -4 },
              { 4611, 10, -4 },
              { -1803, 10, -3 },
              { -17776, 10, -4 },
              { -20529, 10, -4 },
              { -2385, 10, -4 },
              { 11756, 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 "0005EFBD00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 226997, 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 { 30528, 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 {
                  "10354089 29 18412263939398753778",
                  "10366900 7 17675929772236440347",
                  "11045977 3 18040721380898027875",
                  "12251169 10 18412260632078854726",
                  "12507557 5 18410569565709361352",
                  "12633257 1 18042106787292933010",
                  "12916748 109 15554450699841945179",
                  "13533116 47 17168693138584427459",
                  "13583140 156 18113890529573155191",
                  "13675066 3 17967249784515058638",
                  "14251764 38 18340208479612159497",
                  "15188451 53 16950844829525189307",
                  "15196674 1 18412262839486394253",
                  "17802600 8 18334852796958357797",
                  "18186145 218 18342457028266963950",
                  "20715895 44 17912649004001764929",
                  "21033648 29 17676751128823476789",
                  "21033650 10 15553906445459047178",
                  "21503847 285 18409168809797581626",
                  "21652331 79 18409729590349764245",
                  "22854114 111 18409731767998156686",
                  "23402539 116 18060128808984217343",
                  "23557571 272 14261343704160022255",
                  "23559900 14 17313112946577376590",
                  "3286 77 18187366514842702924",
                  "351380 180 18408038494342592371",
                  "42 15 17968097495126885302",
                  "474 4 18410290350112243218",
                  "5104073 3 18410856598505732987",
                  "602551 16 16009038323178515354",
                  "9971528 1 18060137596962162582",
                  "9981440 41 17547557640919163568"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 33769, 10, -2 },
                  { 1066, 10, -2 },
                  { 19, 10, -1 },
                  { 102, 10, -2 },
                  { 557, 10, -2 },
                  { 102, 10, -2 },
                  { -2, 10, -2 },
                  { 75, 10, -2 },
                  { -24, 10, -1 },
                  { -206, 10, -2 },
                  { 12, 10, -2 },
                  { 49, 10, -2 },
                  { -16, 10, -2 },
                  { -33, 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 { 707004, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1913, 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,
              77,
              29,
              72,
              108,
              132,
              104,
              137,
              136,
              46,
              103,
              119,
              49,
              100,
              114,
              25,
              48,
              130,
              42,
              126,
              58,
              73,
              123,
              43,
              4,
              101,
              68,
              41,
              36,
              122,
              18,
              112,
              62,
              31,
              22,
              66,
              102,
              139,
              23,
              45,
              32,
              65,
              35,
              60,
              113,
              9,
              34,
              47,
              27,
              106,
              138,
              83,
              140,
              37,
              135,
              57,
              6,
              109,
              26,
              131,
              121,
              15,
              94,
              61,
              88,
              89,
              125,
              128,
              86,
              3,
              79,
              134,
              98,
              117,
              116,
              142,
              20,
              115,
              44,
              76,
              107,
              33,
              70,
              13,
              39,
              97,
              2,
              81,
              10,
              63,
              129,
              67,
              51,
              21,
              11,
              93,
              17,
              96,
              80,
              133,
              111,
              91,
              90,
              127,
              40,
              53,
              59,
              78,
              84,
              16,
              54,
              95,
              124,
              52,
              5,
              110,
              30,
              14,
              38,
              19,
              85,
              120,
              8,
              55,
              28,
              92,
              69,
              64,
              50,
              74,
              56,
              7,
              118,
              99,
              87,
              12,
              75,
              24,
              141,
              105,
              71,
              82
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "23",
          "1 -0.34",
          "10 0.05",
          "11 -0.57",
          "12 0.96",
          "13 0.3",
          "14 0.68",
          "15 0.32",
          "16 0.57",
          "17 1.02",
          "18 0.27",
          "19 -0.3",
          "2 -0.34",
          "20 0.08",
          "25 0.37",
          "26 0.15",
          "27 0.15",
          "3 -0.34",
          "4 -0.34",
          "5 -0.34",
          "6 -0.57",
          "7 -0.52",
          "8 -0.52",
          "9 -0.73"
        }
      },
      {
        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 {
          "6",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 donor",
          "4 10 11 12 18 cation",
          "5 10 11 18 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}