PC-Compounds ::= {
  {
    id {
      id cid 57393940
    },
    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
      },
      element {
        cl,
        f,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18
      },
      aid2 {
        19,
        14,
        6,
        10,
        11,
        29,
        11,
        7,
        11,
        20,
        8,
        9,
        12,
        21,
        13,
        22,
        14,
        15,
        16,
        23,
        16,
        24,
        17,
        18,
        25,
        26,
        19,
        27,
        19,
        28
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 3,
        top 7,
        bottom 11,
        below 20,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 54116, 10, -4 },
              { 23893, 10, -4 },
              { 1141, 10, -4 },
              { -19251, 10, -4 },
              { -7124, 10, -4 },
              { -8224, 10, -4 },
              { -20292, 10, -4 },
              { -27388, 10, -4 },
              { -24482, 10, -4 },
              { 1348, 10, -3 },
              { -11367, 10, -4 },
              { -38673, 10, -4 },
              { -35766, 10, -4 },
              { 24912, 10, -4 },
              { 14614, 10, -4 },
              { -42862, 10, -4 },
              { 3748, 10, -3 },
              { 27181, 10, -4 },
              { 38614, 10, -4 },
              { -3605, 10, -4 },
              { -24237, 10, -4 },
              { -19209, 10, -4 },
              { -44199, 10, -4 },
              { -39048, 10, -4 },
              { 5817, 10, -4 },
              { -51653, 10, -4 },
              { 46298, 10, -4 },
              { 27916, 10, -4 },
              { -21074, 10, -4 }
            },
            y {
              { -16453, 10, -4 },
              { 19996, 10, -4 },
              { 5035, 10, -4 },
              { 23328, 10, -4 },
              { 30066, 10, -4 },
              { 6241, 10, -4 },
              { -2055, 10, -4 },
              { -7859, 10, -4 },
              { -4009, 10, -4 },
              { 41, 10, -4 },
              { 21036, 10, -4 },
              { -15619, 10, -4 },
              { -11768, 10, -4 },
              { 7715, 10, -4 },
              { -12735, 10, -4 },
              { -17574, 10, -4 },
              { 2613, 10, -4 },
              { -17838, 10, -4 },
              { -10162, 10, -4 },
              { 2966, 10, -4 },
              { -6421, 10, -4 },
              { 499, 10, -4 },
              { -20138, 10, -4 },
              { -13268, 10, -4 },
              { -18882, 10, -4 },
              { -2361, 10, -3 },
              { 8709, 10, -4 },
              { -27818, 10, -4 },
              { 32888, 10, -4 }
            },
            z {
              { 6777, 10, -4 },
              { -11239, 10, -4 },
              { -6939, 10, -4 },
              { 16583, 10, -4 },
              { -1334, 10, -4 },
              { 374, 10, -3 },
              { 913, 10, -4 },
              { 11427, 10, -4 },
              { -12245, 10, -4 },
              { -3747, 10, -4 },
              { 5758, 10, -4 },
              { 8781, 10, -4 },
              { -14893, 10, -4 },
              { -5974, 10, -4 },
              { 1735, 10, -4 },
              { -4379, 10, -4 },
              { -2718, 10, -4 },
              { 4991, 10, -4 },
              { 2764, 10, -4 },
              { 13171, 10, -4 },
              { 21728, 10, -4 },
              { -20609, 10, -4 },
              { 16966, 10, -4 },
              { -25137, 10, -4 },
              { 3429, 10, -4 },
              { -644, 10, -3 },
              { -451, 10, -3 },
              { 9234, 10, -4 },
              { 17817, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "036BC31400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 521732, 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 { 30513, 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 {
                  "11045515 52 18114177549331572341",
                  "11132069 177 17132119043457973967",
                  "11578080 2 17774140401762067153",
                  "11806522 49 18334292063820107614",
                  "12553582 1 18129950086597340607",
                  "13140716 1 18340772533662060056",
                  "13544653 18 18335420205261970535",
                  "13583140 156 16485826031864283458",
                  "13911987 19 17537737863690184012",
                  "14178342 30 18196937665147672522",
                  "14251764 38 7852126513318745150",
                  "15099037 8 18336265656610009000",
                  "15375462 189 18269280230239290263",
                  "17349148 13 18113615673336142210",
                  "18186145 218 16877937256873803415",
                  "18222031 100 17632013173558033047",
                  "19050596 39 18412549782008889194",
                  "192875 21 18333728018412467242",
                  "193927 3 18408893914590053326",
                  "200 152 18408036320910065406",
                  "20361792 2 18201715210763585815",
                  "20645477 70 18040712618932901510",
                  "20671657 53 18040434403746282334",
                  "20871999 31 10665242461431475320",
                  "221490 88 17895201072775681242",
                  "22646028 28 18410855464502705182",
                  "23402539 116 18412822477867075498",
                  "23526113 38 17751079322042025395",
                  "23557571 272 17703226205000008976",
                  "23559900 14 18113608019482562516",
                  "23598288 3 18271528606842806069",
                  "25147074 1 18336845116666155740",
                  "26918003 58 18261108573685131171",
                  "312423 11 18337686251809133404",
                  "5104073 3 18198050392954503466",
                  "602551 16 16415194641398304630",
                  "7097593 13 18050013198913762282",
                  "7471813 234 18270669969691785788",
                  "81228 2 18270690744838993009"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 368, 10, 0 },
                  { 904, 10, -2 },
                  { 254, 10, -2 },
                  { 121, 10, -2 },
                  { 521, 10, -2 },
                  { 172, 10, -2 },
                  { 1, 10, -2 },
                  { -654, 10, -2 },
                  { 34, 10, -2 },
                  { -55, 10, -2 },
                  { 44, 10, -2 },
                  { -94, 10, -2 },
                  { 1, 10, -1 },
                  { -127, 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 { 782253, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2056, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              92,
              55,
              63,
              11,
              71,
              62,
              100,
              81,
              57,
              53,
              84,
              26,
              108,
              93,
              98,
              83,
              67,
              49,
              54,
              38,
              80,
              73,
              78,
              72,
              99,
              68,
              70,
              90,
              41,
              85,
              19,
              59,
              79,
              86,
              64,
              31,
              75,
              30,
              12,
              104,
              97,
              66,
              77,
              42,
              102,
              76,
              82,
              56,
              107,
              106,
              61,
              47,
              94,
              9,
              89,
              24,
              21,
              34,
              43,
              35,
              13,
              46,
              87,
              60,
              39,
              27,
              29,
              4,
              103,
              101,
              95,
              88,
              96,
              45,
              28,
              33,
              10,
              18,
              22,
              8,
              25,
              36,
              91,
              15,
              40,
              52,
              51,
              17,
              65,
              16,
              3,
              69,
              5,
              32,
              44,
              48,
              105,
              6,
              37,
              74,
              23,
              50,
              14,
              7,
              58,
              20,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "28",
          "1 -0.18",
          "10 0.08",
          "11 0.66",
          "12 -0.15",
          "13 -0.15",
          "14 0.19",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.18",
          "2 -0.19",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.5",
          "3 -0.36",
          "4 -0.65",
          "5 -0.57",
          "6 0.48",
          "7 -0.14",
          "8 -0.15",
          "9 -0.15"
        }
      },
      {
        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 { 4, 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 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "3 4 5 11 anion",
          "6 10 14 15 17 18 19 rings",
          "6 7 8 9 12 13 16 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}