PC-Compounds ::= {
  {
    id {
      id cid 547499
    },
    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
      },
      element {
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14
      },
      aid2 {
        12,
        33,
        34,
        6,
        7,
        8,
        12,
        6,
        9,
        10,
        15,
        7,
        9,
        11,
        16,
        8,
        10,
        11,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        13,
        30,
        14,
        31,
        32,
        35,
        36,
        37
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 1,
        top 2,
        bottom 13,
        below 30,
        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,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37
        },
        conformers {
          {
            x {
              { 23073, 10, -4 },
              { 4146, 10, -4 },
              { -14136, 10, -4 },
              { -15594, 10, -4 },
              { -18913, 10, -4 },
              { 952, 10, -4 },
              { -501, 10, -4 },
              { -3811, 10, -4 },
              { -18514, 10, -4 },
              { -21815, 10, -4 },
              { -23265, 10, -4 },
              { 19164, 10, -4 },
              { 27063, 10, -4 },
              { 42149, 10, -4 },
              { -16275, 10, -4 },
              { -18761, 10, -4 },
              { -24429, 10, -4 },
              { 6039, 10, -4 },
              { 3953, 10, -4 },
              { 1729, 10, -4 },
              { 453, 10, -3 },
              { -953, 10, -4 },
              { -1713, 10, -4 },
              { -29225, 10, -4 },
              { -13232, 10, -4 },
              { -189, 10, -2 },
              { -32583, 10, -4 },
              { -34059, 10, -4 },
              { -21389, 10, -4 },
              { 21255, 10, -4 },
              { 24401, 10, -4 },
              { 25257, 10, -4 },
              { 23718, 10, -4 },
              { 32454, 10, -4 },
              { 46105, 10, -4 },
              { 44848, 10, -4 },
              { 47148, 10, -4 }
            },
            y {
              { -16336, 10, -4 },
              { -1582, 10, -4 },
              { 1329, 10, -4 },
              { 13628, 10, -4 },
              { -11344, 10, -4 },
              { -737, 10, -4 },
              { 11528, 10, -4 },
              { -13374, 10, -4 },
              { 14372, 10, -4 },
              { -10475, 10, -4 },
              { 1762, 10, -4 },
              { -3637, 10, -4 },
              { 8119, 10, -4 },
              { 6745, 10, -4 },
              { 1911, 10, -4 },
              { 22933, 10, -4 },
              { -19752, 10, -4 },
              { 7645, 10, -4 },
              { -9839, 10, -4 },
              { 11286, 10, -4 },
              { 20327, 10, -4 },
              { -22942, 10, -4 },
              { -14229, 10, -4 },
              { 16059, 10, -4 },
              { 22905, 10, -4 },
              { -19833, 10, -4 },
              { -9221, 10, -4 },
              { 3232, 10, -4 },
              { 1213, 10, -4 },
              { -4265, 10, -4 },
              { 17504, 10, -4 },
              { 9417, 10, -4 },
              { -15354, 10, -4 },
              { -18861, 10, -4 },
              { -1605, 10, -4 },
              { 5212, 10, -4 },
              { 1585, 10, -3 }
            },
            z {
              { 1833, 10, -4 },
              { -2117, 10, -4 },
              { 15196, 10, -4 },
              { -6753, 10, -4 },
              { -6057, 10, -4 },
              { 12997, 10, -4 },
              { -8891, 10, -4 },
              { -8199, 10, -4 },
              { 8327, 10, -4 },
              { 9018, 10, -4 },
              { -1282, 10, -3 },
              { -4266, 10, -4 },
              { 1675, 10, -4 },
              { 58, 10, -4 },
              { 25928, 10, -4 },
              { -11597, 10, -4 },
              { -10408, 10, -4 },
              { 17854, 10, -4 },
              { 18319, 10, -4 },
              { -19634, 10, -4 },
              { -4764, 10, -4 },
              { -366, 10, -3 },
              { -18941, 10, -4 },
              { 9983, 10, -4 },
              { 12758, 10, -4 },
              { 13944, 10, -4 },
              { 1069, 10, -3 },
              { -11535, 10, -4 },
              { -23614, 10, -4 },
              { -15022, 10, -4 },
              { -3264, 10, -4 },
              { 1238, 10, -3 },
              { 11955, 10, -4 },
              { -1255, 10, -4 },
              { 592, 10, -3 },
              { -1044, 10, -3 },
              { 3527, 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 "00085AAB00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 331049, 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 { 48037, 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 {
                  "10948715 1 18123753058843503345",
                  "12138202 97 17676753332120450847",
                  "12423570 1 13083928946378820405",
                  "12491281 212 18339642239560256332",
                  "12932764 1 18337964402428428734",
                  "13024252 1 15719389551267652605",
                  "13214271 11 18040717000015529004",
                  "13571099 52 16009572582618504207",
                  "14817 1 16627469663660585537",
                  "15775835 57 18342461417649427288",
                  "16945 1 18201144568027884427",
                  "200 152 18272361014237925558",
                  "20525323 117 18335702762501744448",
                  "20645464 45 17167863045616919456",
                  "20653085 51 18194116318020616501",
                  "21501502 16 18341044108437881646",
                  "21524375 3 17321823054476015101",
                  "2306618 200 18272366464757425304",
                  "23236772 104 18341896315637705555",
                  "23402539 116 16805873104553027711",
                  "23419403 2 17483095426071521283",
                  "23559900 14 16805870871766093736",
                  "2748010 2 18262525796896883534",
                  "369184 2 17821445746504832264",
                  "5084963 1 18408046207935122314",
                  "528886 8 18338222826051813869",
                  "8030462 33 16487251028644860582"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 28313, 10, -2 },
                  { 459, 10, -2 },
                  { 154, 10, -2 },
                  { 132, 10, -2 },
                  { 545, 10, -2 },
                  { 8, 10, -2 },
                  { -21, 10, -2 },
                  { -51, 10, -2 },
                  { 0, 10, 0 },
                  { -28, 10, -2 },
                  { 11, 10, -2 },
                  { -8, 10, -1 },
                  { -7, 10, -2 },
                  { -1, 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 { 602411, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1528, 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 {
          "4",
          "1 -0.99",
          "12 0.27",
          "33 0.36",
          "34 0.36"
        }
      },
      {
        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 { 32, 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 {
          "7",
          "1 1 cation",
          "1 1 donor",
          "1 14 hydrophobe",
          "6 2 3 4 6 7 9 rings",
          "6 2 3 5 6 8 10 rings",
          "6 2 4 5 7 8 11 rings",
          "6 3 4 5 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 14,
      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
    }
  }
}