PC-Compounds ::= {
  {
    id {
      id cid 11099
    },
    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
      },
      element {
        o,
        o,
        n,
        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,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11
      },
      aid2 {
        4,
        22,
        12,
        25,
        5,
        20,
        21,
        5,
        6,
        13,
        7,
        14,
        8,
        9,
        15,
        16,
        17,
        10,
        18,
        11,
        19,
        12,
        23,
        12,
        24
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 1,
        top 5,
        bottom 6,
        below 13,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 3,
        top 4,
        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
        },
        conformers {
          {
            x {
              { -17959, 10, -4 },
              { 39979, 10, -4 },
              { -38355, 10, -4 },
              { -15322, 10, -4 },
              { -24213, 10, -4 },
              { -485, 10, -4 },
              { -2215, 10, -3 },
              { 7454, 10, -4 },
              { 4805, 10, -4 },
              { 21128, 10, -4 },
              { 18477, 10, -4 },
              { 2664, 10, -3 },
              { -17856, 10, -4 },
              { -22333, 10, -4 },
              { -1199, 10, -3 },
              { -23852, 10, -4 },
              { -29028, 10, -4 },
              { 3278, 10, -4 },
              { -1373, 10, -4 },
              { -39947, 10, -4 },
              { -40657, 10, -4 },
              { -2085, 10, -3 },
              { 27377, 10, -4 },
              { 22717, 10, -4 },
              { 44073, 10, -4 }
            },
            y {
              { -18622, 10, -4 },
              { 3335, 10, -4 },
              { 1198, 10, -4 },
              { -5047, 10, -4 },
              { 4485, 10, -4 },
              { -2794, 10, -4 },
              { 19179, 10, -4 },
              { -5, 10, -3 },
              { -3539, 10, -4 },
              { 2018, 10, -4 },
              { -1471, 10, -4 },
              { 1307, 10, -4 },
              { -4135, 10, -4 },
              { 3251, 10, -4 },
              { 22489, 10, -4 },
              { 20893, 10, -4 },
              { 25634, 10, -4 },
              { 534, 10, -4 },
              { -5793, 10, -4 },
              { -8638, 10, -4 },
              { 2319, 10, -4 },
              { -18838, 10, -4 },
              { 4177, 10, -4 },
              { -2057, 10, -4 },
              { 5131, 10, -4 }
            },
            z {
              { -742, 10, -4 },
              { 2992, 10, -4 },
              { 1713, 10, -4 },
              { -4395, 10, -4 },
              { 3904, 10, -4 },
              { -2413, 10, -4 },
              { 176, 10, -4 },
              { -13407, 10, -4 },
              { 10352, 10, -4 },
              { -11577, 10, -4 },
              { 12181, 10, -4 },
              { 1216, 10, -4 },
              { -15033, 10, -4 },
              { 14628, 10, -4 },
              { 2553, 10, -4 },
              { -10514, 10, -4 },
              { 5758, 10, -4 },
              { -23415, 10, -4 },
              { 1899, 10, -3 },
              { 3861, 10, -4 },
              { -8157, 10, -4 },
              { 8537, 10, -4 },
              { -20202, 10, -4 },
              { 22168, 10, -4 },
              { -5647, 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 "00002B5B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 242634, 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 { 30449, 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 {
                  "10219947 1 15864074264891846996",
                  "11031198 65 16343707629280420981",
                  "11471102 22 15357701859694481216",
                  "12138202 97 17774995782688865055",
                  "124424 183 17704067365976593754",
                  "12716758 59 18271254832473379535",
                  "12932764 1 17703781513953454926",
                  "13581323 91 18409728465126101427",
                  "13839132 238 18129101113143926157",
                  "15219456 202 17632302224429681700",
                  "15775835 57 18261675865919099617",
                  "16945 1 18410018740416864293",
                  "17844478 74 17489596662201181849",
                  "18186145 218 17488194702997179517",
                  "200 152 16950560025985461107",
                  "20201158 50 16773801385051452310",
                  "21293036 1 15482669087200817780",
                  "22802520 49 17272306638476285173",
                  "23402539 116 18271515451542412877",
                  "25 1 16343427210976265925",
                  "2748010 2 14978246254048783410",
                  "276578 36 18338527326485588883",
                  "305870 269 18191868920558952595",
                  "528886 8 15267339613151621726",
                  "77492 1 17822293500235111183"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 23023, 10, -2 },
                  { 54, 10, -1 },
                  { 121, 10, -2 },
                  { 115, 10, -2 },
                  { 3, 10, -2 },
                  { 9, 10, -2 },
                  { -9, 10, -2 },
                  { 1, 10, 0 },
                  { 67, 10, -2 },
                  { -106, 10, -2 },
                  { 0, 10, 0 },
                  { 58, 10, -2 },
                  { -2, 10, -2 },
                  { -31, 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 { 471392, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1342, 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,
              2,
              8,
              7,
              5,
              11,
              3,
              6,
              9,
              12,
              4,
              10
            }
          }
        }
      }
    },
    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 -0.68",
          "10 -0.15",
          "11 -0.15",
          "12 0.08",
          "18 0.15",
          "19 0.15",
          "2 -0.53",
          "20 0.36",
          "21 0.36",
          "22 0.4",
          "23 0.15",
          "24 0.15",
          "25 0.45",
          "3 -0.99",
          "4 0.42",
          "5 0.27",
          "6 -0.14",
          "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 { 2, 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 1 donor",
          "1 2 donor",
          "1 3 cation",
          "1 3 donor",
          "6 6 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 12,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}