PC-Compounds ::= {
  {
    id {
      id cid 70081055
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        14
      },
      aid2 {
        8,
        14,
        12,
        15,
        27,
        15,
        6,
        7,
        11,
        9,
        12,
        8,
        16,
        10,
        10,
        17,
        18,
        19,
        20,
        21,
        13,
        22,
        23,
        24,
        15,
        25,
        26
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { -19851, 10, -4 },
              { 40641, 10, -4 },
              { -50516, 10, -4 },
              { -44867, 10, -4 },
              { 15535, 10, -4 },
              { 20758, 10, -4 },
              { 1888, 10, -4 },
              { -6535, 10, -4 },
              { 12335, 10, -4 },
              { -1311, 10, -4 },
              { 2433, 10, -3 },
              { 34967, 10, -4 },
              { 43259, 10, -4 },
              { -28667, 10, -4 },
              { -41967, 10, -4 },
              { -2293, 10, -4 },
              { 16267, 10, -4 },
              { -7478, 10, -4 },
              { 27604, 10, -4 },
              { 33092, 10, -4 },
              { 19097, 10, -4 },
              { 52158, 10, -4 },
              { 37551, 10, -4 },
              { 46121, 10, -4 },
              { -30181, 10, -4 },
              { -24862, 10, -4 },
              { -59293, 10, -4 }
            },
            y {
              { 3097, 10, -4 },
              { 92, 10, -4 },
              { -9961, 10, -4 },
              { 11224, 10, -4 },
              { 10597, 10, -4 },
              { -2282, 10, -4 },
              { 12404, 10, -4 },
              { 1334, 10, -4 },
              { -13351, 10, -4 },
              { -11544, 10, -4 },
              { 22623, 10, -4 },
              { -4455, 10, -4 },
              { -1242, 10, -3 },
              { -6794, 10, -4 },
              { -562, 10, -4 },
              { 22397, 10, -4 },
              { -23447, 10, -4 },
              { -20425, 10, -4 },
              { 24047, 10, -4 },
              { 21671, 10, -4 },
              { 31739, 10, -4 },
              { -6651, 10, -4 },
              { -14303, 10, -4 },
              { -21964, 10, -4 },
              { -14612, 10, -4 },
              { -10965, 10, -4 },
              { -6159, 10, -4 }
            },
            z {
              { -632, 10, -3 },
              { 12861, 10, -4 },
              { 695, 10, -3 },
              { 782, 10, -4 },
              { -816, 10, -4 },
              { 393, 10, -4 },
              { -3073, 10, -4 },
              { -4121, 10, -4 },
              { -658, 10, -4 },
              { -2912, 10, -4 },
              { 263, 10, -4 },
              { 2743, 10, -4 },
              { -7259, 10, -4 },
              { -1022, 10, -4 },
              { 2188, 10, -4 },
              { -4015, 10, -4 },
              { 237, 10, -4 },
              { -3925, 10, -4 },
              { 10611, 10, -4 },
              { -6238, 10, -4 },
              { -2831, 10, -4 },
              { -9917, 10, -4 },
              { -16394, 10, -4 },
              { -2771, 10, -4 },
              { -8538, 10, -4 },
              { 8385, 10, -4 },
              { 9128, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "042D5A1F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 443451, 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 { 3051, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "11132069 177 18342731927390066967",
                  "11471102 20 18411415115915617780",
                  "12032990 46 18410294666665236550",
                  "12251169 10 18411980273793556383",
                  "12644460 14 18113899416171863440",
                  "13140716 1 18265043811942783282",
                  "13675066 3 18131628989128418609",
                  "13922767 16 18342453746621610833",
                  "14252887 29 18272375239296554542",
                  "14576447 43 7781504885660822201",
                  "16945 1 18337094710221505806",
                  "18186145 218 18113892784208997807",
                  "19026448 5 15697703883485741862",
                  "200 152 18201425996630282895",
                  "20645477 70 18409727387052504087",
                  "20871998 22 18341051796661469814",
                  "21267235 1 18410866464436053215",
                  "21501502 16 18122617520850505742",
                  "21637258 2 15574977461056498000",
                  "23402539 116 13254793499853567235",
                  "2748010 2 18191298489152225486",
                  "42 15 18334296474608855449",
                  "4463277 17 18410858746506182620",
                  "5104073 3 18336831982914296841",
                  "7364860 26 18270680991258556956"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 28522, 10, -2 },
                  { 913, 10, -2 },
                  { 166, 10, -2 },
                  { 79, 10, -2 },
                  { 81, 10, -1 },
                  { 64, 10, -2 },
                  { -8, 10, -2 },
                  { -157, 10, -2 },
                  { -167, 10, -2 },
                  { -98, 10, -2 },
                  { 1, 10, -1 },
                  { -36, 10, -2 },
                  { -6, 10, -2 },
                  { 4, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 590913, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1638, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              50,
              5,
              31,
              37,
              47,
              45,
              35,
              27,
              17,
              13,
              15,
              29,
              20,
              38,
              10,
              2,
              41,
              44,
              39,
              43,
              30,
              18,
              14,
              49,
              8,
              40,
              12,
              26,
              34,
              3,
              22,
              25,
              21,
              16,
              9,
              46,
              28,
              42,
              11,
              7,
              6,
              33,
              48,
              32,
              4,
              36,
              24,
              23,
              19
            }
          }
        }
      }
    },
    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 -0.36",
          "10 -0.15",
          "11 0.14",
          "12 0.42",
          "13 0.06",
          "14 0.34",
          "15 0.66",
          "16 0.15",
          "17 0.15",
          "18 0.15",
          "2 -0.57",
          "27 0.5",
          "3 -0.65",
          "4 -0.57",
          "5 -0.14",
          "6 0.09",
          "7 -0.15",
          "8 0.08",
          "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 { 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 acceptor",
          "1 4 acceptor",
          "3 3 4 15 anion",
          "6 5 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      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
    }
  }
}