PC-Compounds ::= {
  {
    id {
      id cid 70597192
    },
    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,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14
      },
      aid2 {
        8,
        23,
        8,
        4,
        5,
        7,
        8,
        5,
        6,
        15,
        16,
        17,
        9,
        10,
        11,
        18,
        12,
        19,
        13,
        20,
        21,
        22,
        14,
        24,
        14,
        25,
        26
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 4,
        top 5,
        bottom 7,
        below 8,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 3,
        top 5,
        bottom 6,
        below 15,
        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 {
              { -12058, 10, -4 },
              { -1401, 10, -3 },
              { -1632, 10, -3 },
              { -4556, 10, -4 },
              { -1124, 10, -3 },
              { 9281, 10, -4 },
              { -29305, 10, -4 },
              { -14044, 10, -4 },
              { 13421, 10, -4 },
              { 18095, 10, -4 },
              { -31882, 10, -4 },
              { 26377, 10, -4 },
              { 3105, 10, -3 },
              { 35191, 10, -4 },
              { -6418, 10, -4 },
              { -17006, 10, -4 },
              { -643, 10, -3 },
              { -3765, 10, -3 },
              { 6634, 10, -4 },
              { 15257, 10, -4 },
              { -41937, 10, -4 },
              { -2406, 10, -3 },
              { -10535, 10, -4 },
              { 29602, 10, -4 },
              { 37934, 10, -4 },
              { 45282, 10, -4 }
            },
            y {
              { -18088, 10, -4 },
              { 4022, 10, -4 },
              { -2567, 10, -4 },
              { 741, 10, -4 },
              { -12643, 10, -4 },
              { 1506, 10, -4 },
              { 3519, 10, -4 },
              { -4977, 10, -4 },
              { 12882, 10, -4 },
              { -9151, 10, -4 },
              { 16648, 10, -4 },
              { 136, 10, -2 },
              { -8434, 10, -4 },
              { 2942, 10, -4 },
              { 7476, 10, -4 },
              { -14489, 10, -4 },
              { -21652, 10, -4 },
              { -3266, 10, -4 },
              { 21245, 10, -4 },
              { -18047, 10, -4 },
              { 20231, 10, -4 },
              { 23992, 10, -4 },
              { -19617, 10, -4 },
              { 22458, 10, -4 },
              { -16709, 10, -4 },
              { 3505, 10, -4 }
            },
            z {
              { 14172, 10, -4 },
              { 1966, 10, -3 },
              { -2954, 10, -4 },
              { -11664, 10, -4 },
              { -12846, 10, -4 },
              { -6197, 10, -4 },
              { -5451, 10, -4 },
              { 11396, 10, -4 },
              { 732, 10, -4 },
              { -8007, 10, -4 },
              { -5849, 10, -4 },
              { 5853, 10, -4 },
              { -2887, 10, -4 },
              { 4042, 10, -4 },
              { -20026, 10, -4 },
              { -21868, 10, -4 },
              { -9252, 10, -4 },
              { -7091, 10, -4 },
              { 2189, 10, -4 },
              { -13551, 10, -4 },
              { -7767, 10, -4 },
              { -4261, 10, -4 },
              { 23741, 10, -4 },
              { 11245, 10, -4 },
              { -4339, 10, -4 },
              { 8018, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "04353A4800000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 337716, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 25426, 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 {
                  "124424 183 18410289173444094068",
                  "13024252 1 17894624894343651951",
                  "13581323 91 16298100986413715628",
                  "14144814 61 17346885546163113270",
                  "15775835 57 17846495993219993332",
                  "16945 1 15841546388145584607",
                  "18186145 218 17846500279650037645",
                  "192875 21 16702012042044523656",
                  "19422 9 13840275757784348749",
                  "200 152 16773504512669837333",
                  "20524608 308 18113337531079934283",
                  "20645464 45 18040991856078228412",
                  "20653085 51 18342457015381873517",
                  "228727 97 15339119022437356231",
                  "23402539 116 18334284397450976407",
                  "276578 36 17024025960905383657",
                  "305870 269 17751628863139319869",
                  "3248919 1 17822566222221447228",
                  "369184 2 18272931665083591199",
                  "5084963 1 16056610798114151734",
                  "63268167 104 17989205962612277656",
                  "69090 78 18342728624997917255",
                  "74978 22 17530968024552513652",
                  "8030462 33 15626230121521659462",
                  "81228 2 17387137679071744963"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 27637, 10, -2 },
                  { 524, 10, -2 },
                  { 154, 10, -2 },
                  { 139, 10, -2 },
                  { 16, 10, -1 },
                  { 6, 10, -2 },
                  { 68, 10, -2 },
                  { 133, 10, -2 },
                  { -45, 10, -2 },
                  { 4, 10, -2 },
                  { -7, 10, -2 },
                  { -94, 10, -2 },
                  { -14, 10, -2 },
                  { 38, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 589048, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1543, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              2,
              7,
              16,
              17,
              11,
              9,
              15,
              12,
              8,
              4,
              5,
              3,
              1,
              14,
              6,
              13,
              18,
              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 {
          "26",
          "1 -0.65",
          "10 -0.15",
          "11 -0.3",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 0.1",
          "16 0.1",
          "17 0.1",
          "18 0.15",
          "19 0.15",
          "2 -0.57",
          "20 0.15",
          "21 0.15",
          "22 0.15",
          "23 0.5",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "3 0.04",
          "4 -0.07",
          "5 -0.2",
          "6 -0.03",
          "7 -0.19",
          "8 0.72",
          "9 -0.15"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 36, 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 {
          "5",
          "1 1 acceptor",
          "1 11 hydrophobe",
          "1 2 acceptor",
          "3 1 2 8 anion",
          "6 6 9 10 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 14,
      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 1
    }
  }
}