PC-Compounds ::= {
  {
    id {
      id cid 104880
    },
    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,
        39,
        40,
        41,
        42,
        43
      },
      element {
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20
      },
      aid2 {
        11,
        21,
        4,
        5,
        10,
        22,
        7,
        11,
        13,
        6,
        14,
        23,
        8,
        9,
        24,
        8,
        25,
        26,
        27,
        28,
        15,
        16,
        18,
        12,
        29,
        30,
        12,
        31,
        32,
        33,
        34,
        35,
        17,
        36,
        17,
        19,
        37,
        38,
        39,
        40,
        20,
        41,
        21,
        42,
        21,
        43
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 4,
        top 10,
        bottom 5,
        below 22,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 3,
        top 11,
        bottom 7,
        below 13,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 3,
        top 6,
        bottom 14,
        below 23,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 5,
        top 9,
        bottom 8,
        below 24,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 6,
        top 15,
        bottom 16,
        below 18,
        parity clockwise,
        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,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43
        },
        conformers {
          {
            x {
              { 48374, 10, -4 },
              { -55285, 10, -4 },
              { 19778, 10, -4 },
              { 27545, 10, -4 },
              { 6373, 10, -4 },
              { -2228, 10, -4 },
              { 19546, 10, -4 },
              { 5298, 10, -4 },
              { -1683, 10, -3 },
              { 3009, 10, -3 },
              { 40464, 10, -4 },
              { 42574, 10, -4 },
              { 31287, 10, -4 },
              { -1023, 10, -4 },
              { -2284, 10, -3 },
              { -17091, 10, -4 },
              { -14281, 10, -4 },
              { -25317, 10, -4 },
              { -35214, 10, -4 },
              { -37543, 10, -4 },
              { -43676, 10, -4 },
              { 17481, 10, -4 },
              { 8266, 10, -4 },
              { -3158, 10, -4 },
              { 18892, 10, -4 },
              { 24636, 10, -4 },
              { 5789, 10, -4 },
              { -135, 10, -4 },
              { 27083, 10, -4 },
              { 31977, 10, -4 },
              { 42883, 10, -4 },
              { 51734, 10, -4 },
              { 37231, 10, -4 },
              { 22556, 10, -4 },
              { 37427, 10, -4 },
              { 4613, 10, -4 },
              { -12588, 10, -4 },
              { -27384, 10, -4 },
              { -11797, 10, -4 },
              { -18868, 10, -4 },
              { -2153, 10, -3 },
              { -39324, 10, -4 },
              { -43315, 10, -4 }
            },
            y {
              { -10859, 10, -4 },
              { 44, 10, -4 },
              { 7089, 10, -4 },
              { -5877, 10, -4 },
              { 7486, 10, -4 },
              { -4545, 10, -4 },
              { -17746, 10, -4 },
              { -17991, 10, -4 },
              { -3927, 10, -4 },
              { 18153, 10, -4 },
              { -2569, 10, -4 },
              { 12449, 10, -4 },
              { -7949, 10, -4 },
              { 20531, 10, -4 },
              { 9522, 10, -4 },
              { -4733, 10, -4 },
              { 21269, 10, -4 },
              { -15567, 10, -4 },
              { 10752, 10, -4 },
              { -14413, 10, -4 },
              { -1118, 10, -4 },
              { 7184, 10, -4 },
              { 6263, 10, -4 },
              { -3295, 10, -4 },
              { -17256, 10, -4 },
              { -2719, 10, -3 },
              { -20623, 10, -4 },
              { -2609, 10, -3 },
              { 27617, 10, -4 },
              { 20061, 10, -4 },
              { 15309, 10, -4 },
              { 15458, 10, -4 },
              { -17097, 10, -4 },
              { -8936, 10, -4 },
              { 211, 10, -4 },
              { 29783, 10, -4 },
              { -14037, 10, -4 },
              { -4441, 10, -4 },
              { 3568, 10, -4 },
              { 3105, 10, -3 },
              { -25639, 10, -4 },
              { 20336, 10, -4 },
              { -23138, 10, -4 }
            },
            z {
              { 10582, 10, -4 },
              { 10288, 10, -4 },
              { 2342, 10, -4 },
              { -965, 10, -4 },
              { -5065, 10, -4 },
              { 25, 10, -3 },
              { 4333, 10, -4 },
              { -1581, 10, -4 },
              { -5463, 10, -4 },
              { 325, 10, -4 },
              { 6281, 10, -4 },
              { 7233, 10, -4 },
              { -1577, 10, -3 },
              { -3661, 10, -4 },
              { -1026, 10, -4 },
              { -20917, 10, -4 },
              { -183, 10, -3 },
              { -601, 10, -4 },
              { 4042, 10, -4 },
              { 4691, 10, -4 },
              { 651, 10, -3 },
              { 13142, 10, -4 },
              { -15788, 10, -4 },
              { 1118, 10, -3 },
              { 15282, 10, -4 },
              { 2053, 10, -4 },
              { -12197, 10, -4 },
              { 3401, 10, -4 },
              { 4924, 10, -4 },
              { -10294, 10, -4 },
              { 17786, 10, -4 },
              { 2107, 10, -4 },
              { -16918, 10, -4 },
              { -22271, 10, -4 },
              { -19727, 10, -4 },
              { -4432, 10, -4 },
              { -24555, 10, -4 },
              { -2473, 10, -3 },
              { -25702, 10, -4 },
              { -645, 10, -4 },
              { -2147, 10, -4 },
              { 706, 10, -3 },
              { 7522, 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 "000199B000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 630436, 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 { 30548, 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 {
                  "10618630 7 18335139808100550517",
                  "10967382 1 18410012143304873476",
                  "11132069 177 18410295817631900277",
                  "11578080 2 17386829729590140084",
                  "11796584 16 15864069888552229825",
                  "12236239 1 17989483044101247247",
                  "12251169 10 18412547613213954249",
                  "12403814 3 18273206504662903093",
                  "12553582 1 18408604755620847101",
                  "12633257 1 18334863826782774075",
                  "13140716 1 18338234993451563835",
                  "13214271 11 18412258437376660839",
                  "13221675 6 18412826850159262991",
                  "13224815 77 18411696603819343804",
                  "13675066 3 18131631179593394594",
                  "14178342 30 18192707843926375784",
                  "14223421 5 18265051344887918541",
                  "14341114 176 18408604747463409690",
                  "14341114 328 18410859888244738376",
                  "14787075 74 18269273632890000881",
                  "14790565 3 17831590042784411156",
                  "15163728 17 15194187954237575377",
                  "15196674 1 18409728486484828521",
                  "15209289 33 18186802461151511762",
                  "15209294 21 18060423525455774081",
                  "15536298 74 18343871017072741460",
                  "16945 1 18266739086688941676",
                  "17349148 13 17240483589703305466",
                  "1813 80 17240489117257611333",
                  "18186145 218 18409163316502774782",
                  "19050596 39 18410572898567053306",
                  "19141452 34 18202284727685410751",
                  "200 152 18340753945117020919",
                  "20261772 1 18342457053714676282",
                  "20510252 161 18201722795465288865",
                  "21267235 1 18408612443570355595",
                  "21421861 104 18042681711124701986",
                  "21637258 2 15864356908743169603",
                  "22182313 1 18198342853444343340",
                  "22854114 59 18410577292540026345",
                  "23184049 59 18341898510629737829",
                  "23402539 116 18341038700916008486",
                  "23559900 14 18268710507054040302",
                  "26918003 58 17894912936441435419",
                  "2748010 2 18411129221512687140",
                  "2838139 119 14547345203540127929",
                  "296302 2 14620791608837572550",
                  "3286 77 18040714753768615132",
                  "335352 9 18337388223479876892",
                  "34934 24 18411131429531805469",
                  "350125 39 18410012139748884712",
                  "5104073 3 18411699919444432835",
                  "7097593 13 17537708898277537899",
                  "9709674 26 18341329985566303326"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 42043, 10, -2 },
                  { 908, 10, -2 },
                  { 208, 10, -2 },
                  { 115, 10, -2 },
                  { 136, 10, -2 },
                  { 38, 10, -2 },
                  { 49, 10, -2 },
                  { -63, 10, -2 },
                  { -344, 10, -2 },
                  { -27, 10, -2 },
                  { -2, 10, -2 },
                  { -2, 10, -2 },
                  { -23, 10, -2 },
                  { 6, 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 { 921226, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2264, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "19",
          "1 -0.57",
          "11 0.45",
          "12 0.06",
          "14 -0.29",
          "15 -0.14",
          "17 -0.15",
          "18 -0.29",
          "19 -0.14",
          "2 -0.57",
          "20 -0.14",
          "21 0.54",
          "36 0.15",
          "4 0.06",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "5 0.14",
          "9 0.28"
        }
      },
      {
        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 { 8, 10, -1 }
      },
      {
        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 1 acceptor",
          "1 2 acceptor",
          "5 3 4 10 11 12 rings",
          "6 3 4 5 6 7 8 rings",
          "6 5 6 9 14 15 17 rings",
          "6 9 15 18 19 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 5,
      atom-chiral-def 5,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}