PC-Compounds ::= {
  {
    id {
      id cid 739718
    },
    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
      },
      element {
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19
      },
      aid2 {
        8,
        5,
        8,
        11,
        6,
        7,
        12,
        31,
        32,
        7,
        10,
        8,
        9,
        13,
        12,
        14,
        15,
        20,
        21,
        22,
        23,
        17,
        16,
        24,
        18,
        25,
        16,
        26,
        27,
        19,
        28,
        19,
        29,
        30
      },
      order {
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          28,
          29,
          30,
          31,
          32
        },
        conformers {
          {
            x {
              { 6541, 10, -4 },
              { -15131, 10, -4 },
              { -3268, 10, -4 },
              { 19952, 10, -4 },
              { -23349, 10, -4 },
              { 4351, 10, -4 },
              { -1716, 10, -3 },
              { -1293, 10, -4 },
              { 19028, 10, -4 },
              { -37354, 10, -4 },
              { -21275, 10, -4 },
              { 26329, 10, -4 },
              { -24999, 10, -4 },
              { 25489, 10, -4 },
              { -45058, 10, -4 },
              { -38884, 10, -4 },
              { 40144, 10, -4 },
              { 39305, 10, -4 },
              { 46631, 10, -4 },
              { -4259, 10, -3 },
              { -27766, 10, -4 },
              { -27005, 10, -4 },
              { -13703, 10, -4 },
              { -20261, 10, -4 },
              { 19883, 10, -4 },
              { -55882, 10, -4 },
              { -44852, 10, -4 },
              { 45977, 10, -4 },
              { 44356, 10, -4 },
              { 57387, 10, -4 },
              { 25435, 10, -4 },
              { 9951, 10, -4 }
            },
            y {
              { 23655, 10, -4 },
              { 15331, 10, -4 },
              { -10227, 10, -4 },
              { -2235, 10, -4 },
              { 373, 10, -3 },
              { 238, 10, -4 },
              { -8779, 10, -4 },
              { 14289, 10, -4 },
              { -1745, 10, -4 },
              { 4395, 10, -4 },
              { 28533, 10, -4 },
              { -2905, 10, -4 },
              { -20406, 10, -4 },
              { -2441, 10, -4 },
              { -7245, 10, -4 },
              { -19653, 10, -4 },
              { -4767, 10, -4 },
              { -4302, 10, -4 },
              { -5466, 10, -4 },
              { 13881, 10, -4 },
              { 30061, 10, -4 },
              { 29348, 10, -4 },
              { 36426, 10, -4 },
              { -30168, 10, -4 },
              { -1544, 10, -4 },
              { -6594, 10, -4 },
              { -28723, 10, -4 },
              { -5691, 10, -4 },
              { -4845, 10, -4 },
              { -6916, 10, -4 },
              { -3095, 10, -4 },
              { -933, 10, -4 }
            },
            z {
              { 2333, 10, -4 },
              { 14, 10, -3 },
              { 1763, 10, -4 },
              { -22591, 10, -4 },
              { 153, 10, -4 },
              { 1604, 10, -4 },
              { 1149, 10, -4 },
              { 1309, 10, -4 },
              { 181, 10, -3 },
              { -655, 10, -4 },
              { -654, 10, -4 },
              { -10002, 10, -4 },
              { 1358, 10, -4 },
              { 14138, 10, -4 },
              { -444, 10, -4 },
              { 575, 10, -4 },
              { -9485, 10, -4 },
              { 14655, 10, -4 },
              { 2844, 10, -4 },
              { -1426, 10, -4 },
              { 8024, 10, -4 },
              { -9942, 10, -4 },
              { -661, 10, -4 },
              { 2105, 10, -4 },
              { 23407, 10, -4 },
              { -1064, 10, -4 },
              { 741, 10, -4 },
              { -18611, 10, -4 },
              { 24254, 10, -4 },
              { 3248, 10, -4 },
              { -31048, 10, -4 },
              { -23247, 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 "000B498600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 731876, 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 { 35549, 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 {
                  "10062212 137 18113898264935693379",
                  "10319926 262 18197191700095216762",
                  "11132069 177 18342741797557021203",
                  "11543360 7 15719674367855786579",
                  "12236239 1 17676487225027264074",
                  "12363563 72 18339927124994116663",
                  "12553582 1 18408325505790863955",
                  "12592029 89 14635138015066198880",
                  "13103583 49 17681876013467793699",
                  "13140716 1 18338801238277826193",
                  "13583140 156 17914587537574677890",
                  "13862211 1 18410005568491210795",
                  "14115302 16 17749111131413776507",
                  "14386348 63 17989210338835987758",
                  "15342168 16 15840124797431920208",
                  "15375358 24 17988922258304947423",
                  "15536298 74 18268989958858470657",
                  "15848700 24 18343578577250291463",
                  "16752209 62 18334287635407924387",
                  "16945 1 18410576158911415585",
                  "17357779 13 18272356586438081165",
                  "17804303 29 18412543232384294281",
                  "18186145 218 12757144680003406751",
                  "19049666 15 17558557911004047494",
                  "19141452 34 17846780749942335951",
                  "19862831 5 17675927607514972114",
                  "200 152 16660641843281104194",
                  "20028762 73 18057326309045250727",
                  "20279233 1 17846782913946340031",
                  "20510252 161 18272086037589250297",
                  "21033648 29 17131538475458943250",
                  "21065201 7 18341049606259946618",
                  "21267235 1 18336834173300391203",
                  "22854114 59 16558747927534618970",
                  "2297311 6 18341341036775586102",
                  "23184049 29 18337668719346741377",
                  "232386 152 18335137617698780582",
                  "2334 1 18050004686604813169",
                  "23366157 5 17898287466028277397",
                  "23402539 116 18412535509758938919",
                  "23557571 272 18201444627718624500",
                  "23559900 14 18198909106971543478",
                  "23598291 2 17242172353653576224",
                  "2748010 2 18194677292769057969",
                  "335352 9 18410290303395221349",
                  "474 4 16951986152838862028",
                  "5104073 3 18268717293635047371",
                  "573450 72 18187919530726692226",
                  "5902787 121 18337669827326646747",
                  "7364860 26 18055917851027377273",
                  "77492 1 17604152536778884664",
                  "81228 2 18269855137170764761",
                  "8272917 22 14548753775886229511",
                  "9709674 26 18199753544327907758"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 3702, 10, -1 },
                  { 862, 10, -2 },
                  { 212, 10, -2 },
                  { 116, 10, -2 },
                  { 177, 10, -2 },
                  { 127, 10, -2 },
                  { -31, 10, -2 },
                  { -339, 10, -2 },
                  { 33, 10, -2 },
                  { -245, 10, -2 },
                  { 11, 10, -2 },
                  { 154, 10, -2 },
                  { -15, 10, -2 },
                  { 4, 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 { 817175, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 198, 10, 0 }
              }
            }
          }
        },
        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,
              3,
              4,
              2,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "29",
          "1 -0.57",
          "10 -0.15",
          "11 0.3",
          "12 0.1",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.48",
          "20 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.63",
          "30 0.15",
          "31 0.4",
          "32 0.4",
          "4 -0.9",
          "5 0.12",
          "6 0.36",
          "7 0.18",
          "8 0.63",
          "9 0.09"
        }
      },
      {
        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 { 1, 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 1 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "6 2 3 5 6 7 8 rings",
          "6 5 7 10 13 15 16 rings",
          "6 9 12 14 17 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      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 3
    }
  }
}