PC-Compounds ::= {
  {
    id {
      id cid 42993379
    },
    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
      },
      element {
        s,
        f,
        f,
        o,
        o,
        n,
        c,
        c,
        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,
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        21,
        22,
        22
      },
      aid2 {
        8,
        9,
        21,
        23,
        20,
        34,
        20,
        8,
        10,
        8,
        11,
        12,
        10,
        14,
        15,
        20,
        24,
        25,
        13,
        26,
        16,
        17,
        18,
        27,
        19,
        28,
        21,
        29,
        22,
        30,
        19,
        31,
        32,
        23,
        23,
        33
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 7,
        ltop 8,
        lbottom 11,
        right 12,
        rtop 13,
        rbottom 26,
        parity same,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { -18371, 10, -4 },
              { 35616, 10, -4 },
              { 51178, 10, -4 },
              { -39599, 10, -4 },
              { -257, 10, -2 },
              { -85, 10, -2 },
              { -6339, 10, -4 },
              { -10368, 10, -4 },
              { -19609, 10, -4 },
              { -13746, 10, -4 },
              { -17081, 10, -4 },
              { 6723, 10, -4 },
              { 1839, 10, -3 },
              { -25354, 10, -4 },
              { -13642, 10, -4 },
              { 21527, 10, -4 },
              { 26331, 10, -4 },
              { -25117, 10, -4 },
              { -19343, 10, -4 },
              { -27549, 10, -4 },
              { 32603, 10, -4 },
              { 37407, 10, -4 },
              { 40542, 10, -4 },
              { -21892, 10, -4 },
              { -1279, 10, -3 },
              { 8915, 10, -4 },
              { -2988, 10, -3 },
              { -9156, 10, -4 },
              { 15566, 10, -4 },
              { 24006, 10, -4 },
              { -29509, 10, -4 },
              { -19252, 10, -4 },
              { 4359, 10, -3 },
              { -46421, 10, -4 }
            },
            y {
              { -3061, 10, -4 },
              { -14334, 10, -4 },
              { -1009, 10, -3 },
              { 33097, 10, -4 },
              { 26748, 10, -4 },
              { -2769, 10, -4 },
              { 17975, 10, -4 },
              { 4525, 10, -4 },
              { -17537, 10, -4 },
              { -15452, 10, -4 },
              { 2855, 10, -3 },
              { 22554, 10, -4 },
              { 13988, 10, -4 },
              { -29851, 10, -4 },
              { -26084, 10, -4 },
              { 3691, 10, -4 },
              { 16153, 10, -4 },
              { -40207, 10, -4 },
              { -3837, 10, -3 },
              { 29176, 10, -4 },
              { -4444, 10, -4 },
              { 802, 10, -3 },
              { -2279, 10, -4 },
              { 26121, 10, -4 },
              { 38589, 10, -4 },
              { 33138, 10, -4 },
              { -31358, 10, -4 },
              { -24757, 10, -4 },
              { 1903, 10, -4 },
              { 24137, 10, -4 },
              { -49819, 10, -4 },
              { -46539, 10, -4 },
              { 97, 10, -2 },
              { 3363, 10, -3 }
            },
            z {
              { 16034, 10, -4 },
              { 1624, 10, -3 },
              { -5836, 10, -4 },
              { 1782, 10, -4 },
              { -14998, 10, -4 },
              { -7792, 10, -4 },
              { 456, 10, -3 },
              { 2959, 10, -4 },
              { 6747, 10, -4 },
              { -5773, 10, -4 },
              { 7803, 10, -4 },
              { 3767, 10, -4 },
              { 1246, 10, -4 },
              { 10287, 10, -4 },
              { -15061, 10, -4 },
              { 10117, 10, -4 },
              { -10015, 10, -4 },
              { 912, 10, -4 },
              { -11604, 10, -4 },
              { -3152, 10, -4 },
              { 7725, 10, -4 },
              { -12409, 10, -4 },
              { -3538, 10, -4 },
              { 17343, 10, -4 },
              { 8767, 10, -4 },
              { 4938, 10, -4 },
              { 20039, 10, -4 },
              { -24865, 10, -4 },
              { 19029, 10, -4 },
              { -17021, 10, -4 },
              { 3451, 10, -4 },
              { -18767, 10, -4 },
              { -21177, 10, -4 },
              { -5246, 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 "029006E300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 553358, 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 { 35652, 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 {
                  "107951 10 17679607556990283282",
                  "11578080 2 17845086462205252025",
                  "12403259 327 14402972943790798438",
                  "12553582 1 17979638158272012946",
                  "12643181 29 18124044430121671206",
                  "12788726 201 18336261331710057819",
                  "13257819 37 18263937552984702037",
                  "133893 2 17189542966838551545",
                  "13583140 156 13757815722843200151",
                  "13681431 1 17397541391179998085",
                  "13931106 250 18342165687438877905",
                  "15664445 248 17546166762809593845",
                  "16752209 62 18411409601335878153",
                  "1813 80 17837227226061875087",
                  "20028762 73 18273213072248355341",
                  "20291156 8 17983023537351835618",
                  "20567600 347 17983291530716296341",
                  "20602899 9 18128822953966520297",
                  "20645476 183 18262520273569109508",
                  "21731516 1 18197217168602467034",
                  "2255824 54 16754655911531910317",
                  "22849339 104 18197240099575259958",
                  "22907989 373 18336835272479794501",
                  "22956985 138 17398108254149293731",
                  "23366157 5 17112140638193402737",
                  "23419403 2 12746389360408198301",
                  "23559900 14 16969978749941615035",
                  "23598288 3 18335432274114641476",
                  "23728640 28 18339634530162337370",
                  "3027735 51 18202275884342616839",
                  "314173 41 17617662501989636335",
                  "340366 18 18117014199458570852",
                  "352729 6 18266750073405604745",
                  "4017518 198 17838319793208243902",
                  "59025328 239 16980928687342013351",
                  "70251023 43 18121507005622090274",
                  "7097593 13 17407692069695497699",
                  "81228 2 18192132996966493425",
                  "9953998 17 18049974759980155818"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 44591, 10, -2 },
                  { 707, 10, -2 },
                  { 503, 10, -2 },
                  { 142, 10, -2 },
                  { 711, 10, -2 },
                  { 215, 10, -2 },
                  { 0, 10, 0 },
                  { -465, 10, -2 },
                  { -59, 10, -2 },
                  { -655, 10, -2 },
                  { -82, 10, -2 },
                  { -11, 10, -2 },
                  { -38, 10, -2 },
                  { -38, 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 { 965511, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 247, 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,
              29,
              37,
              20,
              40,
              25,
              23,
              19,
              5,
              22,
              27,
              10,
              35,
              21,
              30,
              38,
              4,
              36,
              33,
              26,
              3,
              32,
              14,
              13,
              39,
              2,
              9,
              17,
              31,
              15,
              16,
              41,
              8,
              6,
              18,
              34,
              28,
              7,
              24,
              11,
              12
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 -0.08",
          "10 0.23",
          "11 0.2",
          "12 -0.18",
          "13 0.03",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.19",
          "20 0.66",
          "21 0.19",
          "22 -0.15",
          "23 0.19",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.19",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.5",
          "4 -0.65",
          "5 -0.57",
          "6 -0.57",
          "7 -0.09",
          "8 0.33",
          "9 0.04"
        }
      },
      {
        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 {
          "7",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "3 4 5 20 anion",
          "5 1 6 8 9 10 rings",
          "6 13 16 17 21 22 23 rings",
          "6 9 10 14 15 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}