PC-Compounds ::= {
  {
    id {
      id cid 60927606
    },
    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
      },
      element {
        s,
        o,
        n,
        n,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20
      },
      aid2 {
        6,
        18,
        8,
        5,
        8,
        21,
        13,
        32,
        33,
        6,
        9,
        11,
        8,
        10,
        12,
        14,
        22,
        13,
        23,
        15,
        24,
        16,
        25,
        17,
        15,
        26,
        27,
        17,
        28,
        29,
        19,
        30,
        31,
        20,
        34,
        35,
        36
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36
        },
        conformers {
          {
            x {
              { 21249, 10, -4 },
              { -5697, 10, -4 },
              { 3225, 10, -4 },
              { -37922, 10, -4 },
              { 1719, 10, -3 },
              { 26398, 10, -4 },
              { -20651, 10, -4 },
              { -7194, 10, -4 },
              { 21659, 10, -4 },
              { -22823, 10, -4 },
              { 40072, 10, -4 },
              { -31385, 10, -4 },
              { -35728, 10, -4 },
              { 35335, 10, -4 },
              { 44542, 10, -4 },
              { -4429, 10, -3 },
              { -46462, 10, -4 },
              { 20582, 10, -4 },
              { 1638, 10, -3 },
              { 5518, 10, -4 },
              { 856, 10, -4 },
              { 15298, 10, -4 },
              { -14762, 10, -4 },
              { 47424, 10, -4 },
              { -29906, 10, -4 },
              { 38832, 10, -4 },
              { 55189, 10, -4 },
              { -52646, 10, -4 },
              { -56564, 10, -4 },
              { 1369, 10, -3 },
              { 30513, 10, -4 },
              { -47275, 10, -4 },
              { -30144, 10, -4 },
              { 22706, 10, -4 },
              { -1087, 10, -4 },
              { 3069, 10, -4 }
            },
            y {
              { -16536, 10, -4 },
              { 26907, 10, -4 },
              { 6934, 10, -4 },
              { -22589, 10, -4 },
              { 9242, 10, -4 },
              { -482, 10, -4 },
              { 10191, 10, -4 },
              { 15499, 10, -4 },
              { 21623, 10, -4 },
              { -3576, 10, -4 },
              { 2175, 10, -4 },
              { 18868, 10, -4 },
              { -8668, 10, -4 },
              { 24278, 10, -4 },
              { 14556, 10, -4 },
              { 13776, 10, -4 },
              { 9, 10, -4 },
              { -26111, 10, -4 },
              { -4017, 10, -3 },
              { -45925, 10, -4 },
              { -2101, 10, -4 },
              { 29747, 10, -4 },
              { -10599, 10, -4 },
              { -5257, 10, -4 },
              { 29623, 10, -4 },
              { 33918, 10, -4 },
              { 16628, 10, -4 },
              { 2053, 10, -3 },
              { -3835, 10, -4 },
              { -21217, 10, -4 },
              { -26204, 10, -4 },
              { -26285, 10, -4 },
              { -28889, 10, -4 },
              { -46132, 10, -4 },
              { -40515, 10, -4 },
              { -56226, 10, -4 }
            },
            z {
              { 11136, 10, -4 },
              { -6722, 10, -4 },
              { 177, 10, -3 },
              { -242, 10, -4 },
              { 1212, 10, -4 },
              { 5119, 10, -4 },
              { -548, 10, -4 },
              { -2056, 10, -4 },
              { -3408, 10, -4 },
              { -1116, 10, -4 },
              { 4409, 10, -4 },
              { 1476, 10, -4 },
              { 34, 10, -3 },
              { -4121, 10, -4 },
              { -21, 10, -3 },
              { 2929, 10, -4 },
              { 2364, 10, -4 },
              { -4252, 10, -4 },
              { -1397, 10, -4 },
              { -6681, 10, -4 },
              { 5772, 10, -4 },
              { -6569, 10, -4 },
              { -3072, 10, -4 },
              { 7402, 10, -4 },
              { 2005, 10, -4 },
              { -7702, 10, -4 },
              { -762, 10, -4 },
              { 4515, 10, -4 },
              { 3514, 10, -4 },
              { -11218, 10, -4 },
              { -8863, 10, -4 },
              { 826, 10, -4 },
              { -1691, 10, -4 },
              { 5139, 10, -4 },
              { -13367, 10, -4 },
              { -4335, 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 "03A1AE7600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 692582, 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 { 35521, 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 {
                  "10616163 171 18337391638285072427",
                  "11578080 2 16734941229885422270",
                  "12107183 9 17550114658489199289",
                  "12553582 1 17834392315802865278",
                  "12788726 201 15739951879144768500",
                  "12839892 36 18338499894634893090",
                  "13533116 47 18129655289154180681",
                  "138480 1 17979074886196258814",
                  "14178342 30 18123739873404681472",
                  "14790565 3 18338240491369126284",
                  "14863182 85 18335149678420479244",
                  "15196674 1 18335982055561462672",
                  "15422964 175 17834946478474381214",
                  "17138139 8 17484208084578893311",
                  "1813 80 17095815330178229365",
                  "18681886 176 18335699503297462856",
                  "19591789 44 18339360876563756414",
                  "19930381 70 18122062001444123171",
                  "20645477 70 18334851684720089929",
                  "21267235 1 18335147513419715561",
                  "21421861 104 18189335658553199920",
                  "21673915 165 18410854407861187299",
                  "2255824 54 18334861640686858460",
                  "23559900 14 18267579100708629528",
                  "314173 41 17908430151504163710",
                  "3421961 26 18123749747260116506",
                  "4280585 95 17833831569600553662",
                  "5104073 3 18408601491451633664",
                  "6433294 58 18195248819192427551",
                  "6438718 38 17484805158015793406",
                  "7097593 13 18196655090353476513",
                  "7364860 26 18338517422391055392",
                  "8272917 22 18338802216908071897",
                  "9709674 26 18334580105374500819"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 39961, 10, -2 },
                  { 888, 10, -2 },
                  { 473, 10, -2 },
                  { 79, 10, -2 },
                  { 563, 10, -2 },
                  { 645, 10, -2 },
                  { 7, 10, -2 },
                  { -292, 10, -2 },
                  { 84, 10, -2 },
                  { -302, 10, -2 },
                  { -124, 10, -2 },
                  { -28, 10, -2 },
                  { 16, 10, -2 },
                  { -27, 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 { 830537, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2277, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              23,
              72,
              68,
              64,
              56,
              15,
              69,
              51,
              49,
              30,
              45,
              2,
              14,
              67,
              73,
              63,
              41,
              28,
              48,
              50,
              10,
              13,
              33,
              11,
              17,
              46,
              44,
              76,
              71,
              19,
              79,
              31,
              78,
              55,
              70,
              20,
              37,
              26,
              3,
              32,
              61,
              65,
              18,
              38,
              24,
              7,
              16,
              77,
              60,
              25,
              21,
              53,
              74,
              66,
              6,
              58,
              75,
              22,
              47,
              42,
              36,
              62,
              12,
              9,
              39,
              40,
              54,
              59,
              52,
              43,
              4,
              57,
              34,
              5,
              8,
              29,
              35,
              27
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "34",
          "1 -0.33",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 0.1",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.37",
          "19 -0.29",
          "2 -0.57",
          "20 -0.3",
          "21 0.37",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.55",
          "32 0.4",
          "33 0.4",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "4 -0.9",
          "5 0.12",
          "6 0.1",
          "7 0.09",
          "8 0.54",
          "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 { 6, 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 {
          "7",
          "1 2 acceptor",
          "1 20 hydrophobe",
          "1 3 donor",
          "1 4 cation",
          "1 4 donor",
          "6 5 6 9 11 14 15 rings",
          "6 7 10 12 13 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}