PC-Compounds ::= {
  {
    id {
      id cid 52918929
    },
    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,
        36,
        37,
        38
      },
      element {
        s,
        o,
        o,
        n,
        c,
        c,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        23
      },
      aid2 {
        6,
        9,
        11,
        20,
        10,
        21,
        7,
        9,
        8,
        12,
        13,
        7,
        16,
        17,
        10,
        24,
        14,
        11,
        15,
        14,
        25,
        15,
        26,
        27,
        28,
        18,
        29,
        19,
        30,
        19,
        31,
        32,
        22,
        33,
        34,
        35,
        36,
        37,
        23,
        38
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        single
      }
    },
    stereo {
      planar {
        left 12,
        ltop 5,
        lbottom 25,
        right 14,
        rtop 27,
        rbottom 9,
        parity opposite,
        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,
          35,
          36,
          37,
          38
        },
        conformers {
          {
            x {
              { 37763, 10, -4 },
              { -51056, 10, -4 },
              { -40472, 10, -4 },
              { 34383, 10, -4 },
              { -9934, 10, -4 },
              { 51844, 10, -4 },
              { 48027, 10, -4 },
              { -18443, 10, -4 },
              { 28072, 10, -4 },
              { -32264, 10, -4 },
              { -37577, 10, -4 },
              { 4665, 10, -4 },
              { -15248, 10, -4 },
              { 14083, 10, -4 },
              { -29068, 10, -4 },
              { 65297, 10, -4 },
              { 58051, 10, -4 },
              { 75016, 10, -4 },
              { 71464, 10, -4 },
              { -56872, 10, -4 },
              { -44728, 10, -4 },
              { -70791, 10, -4 },
              { -82211, 10, -4 },
              { -14407, 10, -4 },
              { 8093, 10, -4 },
              { -8993, 10, -4 },
              { 1046, 10, -3 },
              { -33057, 10, -4 },
              { 68145, 10, -4 },
              { 55387, 10, -4 },
              { 85489, 10, -4 },
              { 79162, 10, -4 },
              { -56428, 10, -4 },
              { -51259, 10, -4 },
              { -36129, 10, -4 },
              { -50227, 10, -4 },
              { -5138, 10, -3 },
              { -92342, 10, -4 }
            },
            y {
              { -1829, 10, -3 },
              { -4125, 10, -4 },
              { 21302, 10, -4 },
              { 6711, 10, -4 },
              { 1295, 10, -4 },
              { -8371, 10, -4 },
              { 4743, 10, -4 },
              { 12276, 10, -4 },
              { -4659, 10, -4 },
              { 105, 10, -2 },
              { -2257, 10, -4 },
              { 3178, 10, -4 },
              { -11462, 10, -4 },
              { -65, 10, -2 },
              { -13238, 10, -4 },
              { -1194, 10, -3 },
              { 14617, 10, -4 },
              { -1977, 10, -4 },
              { 11135, 10, -4 },
              { -1274, 10, -3 },
              { 24714, 10, -4 },
              { -8989, 10, -4 },
              { -5926, 10, -4 },
              { 22269, 10, -4 },
              { 13363, 10, -4 },
              { -20251, 10, -4 },
              { -16561, 10, -4 },
              { -23216, 10, -4 },
              { -22158, 10, -4 },
              { 24892, 10, -4 },
              { -4527, 10, -4 },
              { 1875, 10, -3 },
              { -23041, 10, -4 },
              { -12241, 10, -4 },
              { 27394, 10, -4 },
              { 1643, 10, -3 },
              { 33365, 10, -4 },
              { -3205, 10, -4 }
            },
            z {
              { -366, 10, -3 },
              { 6052, 10, -4 },
              { 2271, 10, -4 },
              { 1702, 10, -4 },
              { 415, 10, -3 },
              { -2831, 10, -4 },
              { 155, 10, -4 },
              { 2888, 10, -4 },
              { -77, 10, -4 },
              { 352, 10, -3 },
              { 5416, 10, -4 },
              { 3485, 10, -4 },
              { 6045, 10, -4 },
              { 725, 10, -4 },
              { 668, 10, -3 },
              { -4689, 10, -4 },
              { 1317, 10, -4 },
              { -3484, 10, -4 },
              { -521, 10, -4 },
              { -3717, 10, -4 },
              { -10908, 10, -4 },
              { -6224, 10, -4 },
              { -8295, 10, -4 },
              { 1402, 10, -4 },
              { 524, 10, -3 },
              { 7292, 10, -4 },
              { -1279, 10, -4 },
              { 8292, 10, -4 },
              { -7005, 10, -4 },
              { 3629, 10, -4 },
              { -4885, 10, -4 },
              { 378, 10, -4 },
              { -8, 10, -4 },
              { -13136, 10, -4 },
              { -17127, 10, -4 },
              { -15478, 10, -4 },
              { -10225, 10, -4 },
              { -10132, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "03277A9100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 754618, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 35596, 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 {
                  "10299344 5 17632861936310350291",
                  "10595046 47 18341896251487476826",
                  "10835480 77 18411697656572251536",
                  "10968037 39 18410012161186596555",
                  "11315181 36 17458352956802676769",
                  "11524674 6 15339119070046059207",
                  "11719270 70 18272086060019303614",
                  "12107183 9 17618509775215724778",
                  "12166972 35 18342742940119309128",
                  "12516196 113 17775286067055001992",
                  "13533116 47 17458337499759029546",
                  "13668630 136 17203897352947289590",
                  "13914758 101 16443337659592046669",
                  "14123256 10 18409729573549527655",
                  "14251764 18 18060423520923553227",
                  "14251764 46 18260829315306937266",
                  "14933364 13 18411142424737981440",
                  "15183329 4 18260546705899652650",
                  "15461852 350 18411985766703177215",
                  "15537594 2 13686301253147450941",
                  "15716309 27 17704071802509044671",
                  "17844677 252 18411991247640979424",
                  "18335252 98 18413110567710639463",
                  "19489759 90 18113622283000354929",
                  "20281389 69 18334577941154199056",
                  "21095086 128 16487262071264300366",
                  "21150785 3 18412823599043236047",
                  "21236236 1 18410576154985817417",
                  "21267235 1 18410862083490010891",
                  "21315763 28 18411700968049545794",
                  "23035841 295 11312058742366693063",
                  "23559900 14 18342734092048316368",
                  "3009799 131 17530961397887311903",
                  "34797466 226 17775293785332869676",
                  "3545911 37 18412267237959796658",
                  "4073 2 17968386740591043562",
                  "4214541 1 18409453561686789136",
                  "4325135 7 18343020012236939959",
                  "5104073 3 18187936010479238834",
                  "54039377 194 18058164107383813431",
                  "5969126 39 18342451539778937493"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 46046, 10, -2 },
                  { 2338, 10, -2 },
                  { 189, 10, -2 },
                  { 83, 10, -2 },
                  { 67, 10, -2 },
                  { 71, 10, -2 },
                  { -6, 10, -2 },
                  { -163, 10, -2 },
                  { -578, 10, -2 },
                  { -98, 10, -2 },
                  { -27, 10, -2 },
                  { -68, 10, -2 },
                  { 2, 10, -2 },
                  { 56, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 979966, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2575, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              23,
              17,
              19,
              32,
              34,
              27,
              31,
              13,
              24,
              2,
              16,
              29,
              5,
              8,
              28,
              10,
              15,
              30,
              14,
              22,
              11,
              35,
              26,
              9,
              21,
              3,
              20,
              7,
              33,
              6,
              12,
              18,
              25,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "33",
          "1 -0.08",
          "10 0.08",
          "11 0.08",
          "12 -0.18",
          "13 -0.15",
          "14 -0.11",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.36",
          "20 0.48",
          "21 0.28",
          "22 -0.2",
          "23 -0.18",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.36",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "38 0.18",
          "4 -0.57",
          "5 0.03",
          "6 0.04",
          "7 0.23",
          "8 -0.15",
          "9 0.33"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 5, 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 2 acceptor",
          "1 23 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "5 1 4 6 7 9 rings",
          "6 5 8 10 11 13 15 rings",
          "6 6 7 16 17 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
    }
  }
}