PC-Compounds ::= {
  {
    id {
      id cid 896
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
        17
      },
      aid2 {
        13,
        17,
        15,
        8,
        9,
        23,
        10,
        15,
        27,
        6,
        7,
        9,
        8,
        11,
        10,
        18,
        19,
        12,
        20,
        21,
        22,
        13,
        24,
        14,
        25,
        14,
        26,
        16,
        28,
        29,
        30,
        31,
        32,
        33
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          33
        },
        conformers {
          {
            x {
              { -13636, 10, -4 },
              { 37267, 10, -4 },
              { -20703, 10, -4 },
              { 23445, 10, -4 },
              { -1101, 10, -4 },
              { -859, 10, -3 },
              { 12503, 10, -4 },
              { -20848, 10, -4 },
              { -8813, 10, -4 },
              { 23739, 10, -4 },
              { -611, 10, -3 },
              { -30788, 10, -4 },
              { -15962, 10, -4 },
              { -28103, 10, -4 },
              { 30269, 10, -4 },
              { 28456, 10, -4 },
              { -1024, 10, -4 },
              { 13526, 10, -4 },
              { 13966, 10, -4 },
              { -6921, 10, -4 },
              { 33454, 10, -4 },
              { 2278, 10, -3 },
              { -28284, 10, -4 },
              { 3442, 10, -4 },
              { -40243, 10, -4 },
              { -35659, 10, -4 },
              { 17948, 10, -4 },
              { 30749, 10, -4 },
              { 35238, 10, -4 },
              { 18151, 10, -4 },
              { -896, 10, -4 },
              { 7249, 10, -4 },
              { 217, 10, -4 }
            },
            y {
              { 30246, 10, -4 },
              { 6738, 10, -4 },
              { -23711, 10, -4 },
              { -61, 10, -2 },
              { -17944, 10, -4 },
              { -6075, 10, -4 },
              { -18778, 10, -4 },
              { -9972, 10, -4 },
              { -28618, 10, -4 },
              { -18247, 10, -4 },
              { 7654, 10, -4 },
              { -792, 10, -4 },
              { 1695, 10, -3 },
              { 1277, 10, -3 },
              { 5423, 10, -4 },
              { 16577, 10, -4 },
              { 33879, 10, -4 },
              { -28116, 10, -4 },
              { -10685, 10, -4 },
              { -39263, 10, -4 },
              { -19117, 10, -4 },
              { -26566, 10, -4 },
              { -2935, 10, -3 },
              { 10364, 10, -4 },
              { -4036, 10, -4 },
              { 20117, 10, -4 },
              { -6075, 10, -4 },
              { 26144, 10, -4 },
              { 15023, 10, -4 },
              { 16892, 10, -4 },
              { 44796, 10, -4 },
              { 31112, 10, -4 },
              { 299, 10, -2 }
            },
            z {
              { 297, 10, -3 },
              { 6109, 10, -4 },
              { -3715, 10, -4 },
              { -7547, 10, -4 },
              { 4955, 10, -4 },
              { 2605, 10, -4 },
              { 10635, 10, -4 },
              { -2836, 10, -4 },
              { 97, 10, -3 },
              { 151, 10, -4 },
              { 459, 10, -3 },
              { -6406, 10, -4 },
              { 1067, 10, -4 },
              { -4346, 10, -4 },
              { -3899, 10, -4 },
              { -13843, 10, -4 },
              { 8542, 10, -4 },
              { 16311, 10, -4 },
              { 17903, 10, -4 },
              { 1033, 10, -4 },
              { 5137, 10, -4 },
              { -6913, 10, -4 },
              { -7304, 10, -4 },
              { 8902, 10, -4 },
              { -1062, 10, -3 },
              { -7032, 10, -4 },
              { -16092, 10, -4 },
              { -9071, 10, -4 },
              { -22277, 10, -4 },
              { -17492, 10, -4 },
              { 9383, 10, -4 },
              { 1938, 10, -4 },
              { 18672, 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 "0000038000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 327119, 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 { 35612, 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 {
                  "10967382 1 18410853274190255273",
                  "11640471 11 17676780867509025316",
                  "13027679 85 18194690495324420133",
                  "13140716 1 17978229692519098697",
                  "13965767 371 16608554374032828400",
                  "1420 336 18266184924512803916",
                  "14787075 74 17896612875907719035",
                  "14790565 3 18341057316043312793",
                  "15006816 218 16754940689043299904",
                  "16945 1 18195239147136872059",
                  "19591789 44 18120376712306458779",
                  "19765921 60 17749382706469569763",
                  "20510252 161 18342458093286620745",
                  "21141583 151 18124894583888822372",
                  "21524375 3 17972887951224859043",
                  "2334 1 18410572855759727185",
                  "23419403 2 17326855944455494142",
                  "23557571 272 18201719608641642450",
                  "23559900 14 18342173410755765088",
                  "2748010 2 18337115553281152647",
                  "353137 74 18409164389875307419",
                  "44154327 71 18267028250037128041",
                  "526903 126 18410576235872810256",
                  "537710 114 18408601466050490037",
                  "7832392 63 17187566044572678455",
                  "9981440 41 18116712022929254594"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 32815, 10, -2 },
                  { 494, 10, -2 },
                  { 377, 10, -2 },
                  { 97, 10, -2 },
                  { 292, 10, -2 },
                  { 12, 10, -1 },
                  { -6, 10, -2 },
                  { 99, 10, -2 },
                  { -127, 10, -2 },
                  { -81, 10, -2 },
                  { 74, 10, -2 },
                  { 39, 10, -2 },
                  { 23, 10, -2 },
                  { -66, 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 { 695133, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1853, 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 "2012.02.08"
            },
            value ivec {
              1,
              13,
              50,
              55,
              28,
              16,
              42,
              48,
              27,
              15,
              62,
              60,
              65,
              61,
              36,
              4,
              20,
              58,
              41,
              17,
              59,
              21,
              2,
              63,
              47,
              57,
              40,
              56,
              22,
              64,
              54,
              37,
              51,
              7,
              31,
              53,
              26,
              8,
              49,
              39,
              32,
              11,
              5,
              33,
              38,
              52,
              23,
              45,
              43,
              12,
              14,
              9,
              34,
              44,
              35,
              10,
              25,
              29,
              46,
              6,
              30,
              24,
              3,
              19,
              18
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "22",
          "1 -0.36",
          "10 0.3",
          "11 -0.15",
          "12 -0.15",
          "13 0.08",
          "14 -0.15",
          "15 0.57",
          "16 0.06",
          "17 0.28",
          "2 -0.57",
          "20 0.15",
          "23 0.27",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.37",
          "3 0.03",
          "4 -0.73",
          "5 -0.18",
          "7 0.18",
          "8 -0.15",
          "9 -0.3"
        }
      },
      {
        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 1 acceptor",
          "1 2 acceptor",
          "1 3 cation",
          "1 3 donor",
          "1 4 donor",
          "5 3 5 6 8 9 rings",
          "6 6 8 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      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 2
    }
  }
}