PC-Compounds ::= {
  {
    id {
      id cid 68875409
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        12,
        12,
        12,
        13,
        13,
        13
      },
      aid2 {
        8,
        11,
        10,
        12,
        11,
        13,
        10,
        9,
        11,
        7,
        8,
        14,
        15,
        10,
        16,
        17,
        9,
        18,
        19,
        20,
        21,
        22,
        23,
        24
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 16381, 10, -4 },
              { -39549, 10, -4 },
              { 41553, 10, -4 },
              { -36078, 10, -4 },
              { 27009, 10, -4 },
              { -811, 10, -3 },
              { -17343, 10, -4 },
              { 6391, 10, -4 },
              { 13746, 10, -4 },
              { -31902, 10, -4 },
              { 29515, 10, -4 },
              { -53673, 10, -4 },
              { 52061, 10, -4 },
              { -10498, 10, -4 },
              { -9895, 10, -4 },
              { -15965, 10, -4 },
              { -14989, 10, -4 },
              { 9903, 10, -4 },
              { -58583, 10, -4 },
              { -57222, 10, -4 },
              { -56124, 10, -4 },
              { 61147, 10, -4 },
              { 53917, 10, -4 },
              { 49435, 10, -4 }
            },
            y {
              { -10828, 10, -4 },
              { 8778, 10, -4 },
              { -2097, 10, -4 },
              { -10982, 10, -4 },
              { 6883, 10, -4 },
              { -7451, 10, -4 },
              { 3043, 10, -4 },
              { -3558, 10, -4 },
              { 5564, 10, -4 },
              { -844, 10, -4 },
              { -1278, 10, -4 },
              { 6486, 10, -4 },
              { 6282, 10, -4 },
              { -8676, 10, -4 },
              { -17232, 10, -4 },
              { 12691, 10, -4 },
              { 4268, 10, -4 },
              { 1158, 10, -3 },
              { 14843, 10, -4 },
              { 6067, 10, -4 },
              { -2761, 10, -4 },
              { 4248, 10, -4 },
              { 3888, 10, -4 },
              { 16842, 10, -4 }
            },
            z {
              { -8003, 10, -4 },
              { -5803, 10, -4 },
              { -7971, 10, -4 },
              { 5583, 10, -4 },
              { 7541, 10, -4 },
              { 5149, 10, -4 },
              { -1033, 10, -4 },
              { 3891, 10, -4 },
              { 11163, 10, -4 },
              { 16, 10, -3 },
              { -2454, 10, -4 },
              { -5501, 10, -4 },
              { -2721, 10, -4 },
              { 15794, 10, -4 },
              { 501, 10, -4 },
              { 3988, 10, -4 },
              { -11671, 10, -4 },
              { 19293, 10, -4 },
              { -10559, 10, -4 },
              { 4841, 10, -4 },
              { -10813, 10, -4 },
              { -8452, 10, -4 },
              { 7798, 10, -4 },
              { -3904, 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 "041AF49100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 151694, 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 { 10148, 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 {
                  "100836 57 17967818227990055805",
                  "10354089 29 15140683565870774452",
                  "11401426 45 17632574964033755802",
                  "114248 4 18202565085474420812",
                  "11471102 20 17703789223783592168",
                  "12251169 10 12324247165212466339",
                  "12500047 106 18334575771710651707",
                  "12714333 28 18413669115005850484",
                  "13690532 89 14979956964780926685",
                  "14123238 8 14979956977882080232",
                  "14252887 29 12107780779387724000",
                  "14576447 43 16271921606071942886",
                  "14911166 2 17704072902115487894",
                  "14993402 34 16487256573463392598",
                  "15048467 5 17603588556360613588",
                  "15242439 84 18272087201683272305",
                  "17834072 33 14045733850751566216",
                  "17834076 25 16732701649359084341",
                  "18186145 218 17917990594317813139",
                  "200 152 16559031575785640163",
                  "20279233 1 18413673504620773379",
                  "20645477 56 18259984860549281109",
                  "20645477 70 17988082175444782063",
                  "20871999 31 18341604967217367111",
                  "21119208 17 17132112442066697189",
                  "21256008 61 16128655249905451786",
                  "212847 35 18113892728342969328",
                  "23402539 116 18114177557852629494",
                  "23402655 69 17988924448711849029",
                  "23557571 272 18335709372836370511",
                  "29717793 49 14476963380633567857",
                  "3060560 45 17704069590690460878",
                  "4047638 21 17676210165218742452",
                  "4072396 5 18201708523837479858",
                  "42 15 9943804495641418893",
                  "42788 4 18113056038685659148",
                  "449060 50 12901550143533620450"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 24879, 10, -2 },
                  { 1071, 10, -2 },
                  { 103, 10, -2 },
                  { 94, 10, -2 },
                  { 4, 10, 0 },
                  { 13, 10, -2 },
                  { 4, 10, -2 },
                  { -196, 10, -2 },
                  { -334, 10, -2 },
                  { -27, 10, -2 },
                  { 2, 10, -2 },
                  { 17, 10, -2 },
                  { -2, 10, -2 },
                  { 68, 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 { 484569, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1528, 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,
              43,
              28,
              50,
              12,
              62,
              70,
              33,
              18,
              66,
              34,
              26,
              41,
              5,
              65,
              13,
              72,
              14,
              48,
              39,
              31,
              42,
              47,
              21,
              11,
              22,
              35,
              25,
              52,
              71,
              9,
              29,
              3,
              59,
              53,
              32,
              51,
              63,
              2,
              60,
              68,
              23,
              67,
              56,
              57,
              8,
              46,
              6,
              17,
              36,
              61,
              40,
              19,
              38,
              49,
              44,
              55,
              7,
              24,
              15,
              69,
              27,
              54,
              20,
              16,
              37,
              58,
              4,
              10,
              64,
              45,
              30
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "14",
          "1 -0.08",
          "10 0.66",
          "11 0.44",
          "12 0.28",
          "13 0.28",
          "18 0.15",
          "2 -0.43",
          "3 -0.34",
          "4 -0.57",
          "5 -0.57",
          "6 0.18",
          "7 0.06",
          "8 -0.14",
          "9 0.08"
        }
      },
      {
        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 { 5, 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 {
          "2",
          "1 4 acceptor",
          "5 1 5 8 9 11 rings"
        }
      }
    },
    count {
      heavy-atom 13,
      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 1
    }
  }
}