PC-Compounds ::= {
  {
    id {
      id cid 14113
    },
    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
      },
      element {
        o,
        o,
        n,
        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,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        11,
        11,
        12,
        12,
        13
      },
      aid2 {
        10,
        26,
        10,
        7,
        21,
        22,
        5,
        6,
        7,
        14,
        8,
        9,
        10,
        15,
        16,
        17,
        18,
        11,
        19,
        12,
        20,
        13,
        23,
        13,
        24,
        25
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 5,
        top 6,
        bottom 7,
        below 14,
        parity any,
        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
        },
        conformers {
          {
            x {
              { 19946, 10, -4 },
              { 13343, 10, -4 },
              { 2416, 10, -3 },
              { 8783, 10, -4 },
              { -5707, 10, -4 },
              { 18376, 10, -4 },
              { 10539, 10, -4 },
              { -15035, 10, -4 },
              { -8985, 10, -4 },
              { 16984, 10, -4 },
              { -28285, 10, -4 },
              { -22236, 10, -4 },
              { -31885, 10, -4 },
              { 10879, 10, -4 },
              { 17651, 10, -4 },
              { 28735, 10, -4 },
              { 3808, 10, -4 },
              { 7723, 10, -4 },
              { -12308, 10, -4 },
              { -2005, 10, -4 },
              { 30491, 10, -4 },
              { 27332, 10, -4 },
              { -358, 10, -2 },
              { -25065, 10, -4 },
              { -42206, 10, -4 },
              { 18882, 10, -4 }
            },
            y {
              { 25417, 10, -4 },
              { 17999, 10, -4 },
              { -27867, 10, -4 },
              { -8673, 10, -4 },
              { -4236, 10, -4 },
              { 1859, 10, -4 },
              { -22781, 10, -4 },
              { -8204, 10, -4 },
              { 3586, 10, -4 },
              { 15641, 10, -4 },
              { -4149, 10, -4 },
              { 7639, 10, -4 },
              { 377, 10, -3 },
              { -9225, 10, -4 },
              { 2407, 10, -4 },
              { -1093, 10, -4 },
              { -29864, 10, -4 },
              { -22746, 10, -4 },
              { -1438, 10, -3 },
              { 6576, 10, -4 },
              { -22163, 10, -4 },
              { -27031, 10, -4 },
              { -7167, 10, -4 },
              { 13737, 10, -4 },
              { 6909, 10, -4 },
              { 34366, 10, -4 }
            },
            z {
              { 62, 10, -2 },
              { -14201, 10, -4 },
              { 2328, 10, -4 },
              { -262, 10, -3 },
              { -868, 10, -4 },
              { 3378, 10, -4 },
              { 347, 10, -3 },
              { -10206, 10, -4 },
              { 9996, 10, -4 },
              { -2765, 10, -4 },
              { -8605, 10, -4 },
              { 11597, 10, -4 },
              { 2297, 10, -4 },
              { -13402, 10, -4 },
              { 14291, 10, -4 },
              { 1275, 10, -4 },
              { -1504, 10, -4 },
              { 1407, 10, -3 },
              { -18709, 10, -4 },
              { 1771, 10, -3 },
              { 7908, 10, -4 },
              { -7322, 10, -4 },
              { -15842, 10, -4 },
              { 20128, 10, -4 },
              { 3555, 10, -4 },
              { 2327, 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 "0000372100000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 294113, 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 { 30504, 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 {
                  "1 1 18337106873289267718",
                  "12326174 3 18040424478235168802",
                  "12423570 1 9032685904382343367",
                  "13898156 1 17918269844485587879",
                  "15775835 57 18271533107858028421",
                  "16945 1 18411412903991596915",
                  "17357990 137 17558857016900792385",
                  "20361792 2 18120369852489780758",
                  "20559304 39 18272371940756026315",
                  "20645476 183 18201719561607804335",
                  "20711985 327 18197492931225526022",
                  "20871998 184 9186097484793244236",
                  "21028194 46 18190742135772828369",
                  "21061003 4 18044656399469256483",
                  "21130352 189 18047470024139164469",
                  "21524375 3 18127413569011690484",
                  "228727 97 17845091960015863301",
                  "23552423 10 18342734126650751295",
                  "2748010 2 18047202018259034742",
                  "305870 269 18338794615000710776",
                  "3071541 236 17618767498569763328",
                  "353137 74 17987516099134626137",
                  "369184 2 15431144963206542333",
                  "63268167 104 18410293566736714800",
                  "6992083 37 17841715101877161395",
                  "7364860 26 18342174457862381554",
                  "81228 2 17254278921510426330"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 25081, 10, -2 },
                  { 412, 10, -2 },
                  { 249, 10, -2 },
                  { 111, 10, -2 },
                  { 203, 10, -2 },
                  { 28, 10, -2 },
                  { -11, 10, -2 },
                  { -5, 10, -2 },
                  { 9, 10, -2 },
                  { -292, 10, -2 },
                  { 12, 10, -2 },
                  { 33, 10, -2 },
                  { -26, 10, -2 },
                  { -7, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 513086, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1435, 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 {
              2,
              23,
              12,
              24,
              6,
              8,
              27,
              22,
              14,
              19,
              26,
              25,
              10,
              21,
              28,
              18,
              13,
              4,
              9,
              5,
              16,
              3,
              20,
              17,
              15,
              1,
              11,
              7
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "21",
          "1 -0.65",
          "10 0.66",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "19 0.15",
          "2 -0.57",
          "20 0.15",
          "21 0.36",
          "22 0.36",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.5",
          "3 -0.99",
          "4 0.14",
          "5 -0.14",
          "6 0.06",
          "7 0.27",
          "8 -0.15",
          "9 -0.15"
        }
      },
      {
        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 { 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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 cation",
          "1 3 donor",
          "3 1 2 10 anion",
          "6 5 8 9 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 13,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}