PC-Compounds ::= {
  {
    id {
      id cid 69942505
    },
    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
      },
      element {
        o,
        o,
        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,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17
      },
      aid2 {
        6,
        12,
        15,
        33,
        4,
        5,
        18,
        19,
        6,
        7,
        8,
        20,
        21,
        9,
        10,
        22,
        23,
        24,
        25,
        11,
        26,
        11,
        27,
        28,
        13,
        14,
        15,
        29,
        16,
        30,
        17,
        17,
        31,
        32
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -867, 10, -4 },
              { 33541, 10, -4 },
              { -22541, 10, -4 },
              { -19929, 10, -4 },
              { -29205, 10, -4 },
              { -9201, 10, -4 },
              { -28358, 10, -4 },
              { -31527, 10, -4 },
              { -6901, 10, -4 },
              { -26058, 10, -4 },
              { -1533, 10, -3 },
              { 12545, 10, -4 },
              { 16327, 10, -4 },
              { 2228, 10, -3 },
              { 29844, 10, -4 },
              { 35799, 10, -4 },
              { 3958, 10, -3 },
              { -13127, 10, -4 },
              { -28903, 10, -4 },
              { -38814, 10, -4 },
              { -23035, 10, -4 },
              { -36773, 10, -4 },
              { -36326, 10, -4 },
              { -38014, 10, -4 },
              { -22063, 10, -4 },
              { 1345, 10, -4 },
              { -32627, 10, -4 },
              { -13555, 10, -4 },
              { 8857, 10, -4 },
              { 1939, 10, -3 },
              { 43379, 10, -4 },
              { 50126, 10, -4 },
              { 25547, 10, -4 }
            },
            y {
              { -5722, 10, -4 },
              { 4771, 10, -4 },
              { -11891, 10, -4 },
              { 1872, 10, -4 },
              { -20863, 10, -4 },
              { 4353, 10, -4 },
              { 12306, 10, -4 },
              { -34953, 10, -4 },
              { 1727, 10, -3 },
              { 25223, 10, -4 },
              { 27706, 10, -4 },
              { -4536, 10, -4 },
              { -425, 10, -4 },
              { -7457, 10, -4 },
              { 765, 10, -4 },
              { -6266, 10, -4 },
              { -2155, 10, -4 },
              { -164, 10, -2 },
              { -11432, 10, -4 },
              { -16522, 10, -4 },
              { -2144, 10, -3 },
              { 1053, 10, -3 },
              { -41101, 10, -4 },
              { -34845, 10, -4 },
              { -39717, 10, -4 },
              { 19365, 10, -4 },
              { 33347, 10, -4 },
              { 37759, 10, -4 },
              { 1715, 10, -4 },
              { -10659, 10, -4 },
              { -8538, 10, -4 },
              { -1247, 10, -4 },
              { 6377, 10, -4 }
            },
            z {
              { -901, 10, -3 },
              { 22684, 10, -4 },
              { 8555, 10, -4 },
              { 3383, 10, -4 },
              { -196, 10, -3 },
              { -5178, 10, -4 },
              { 7208, 10, -4 },
              { 3258, 10, -4 },
              { -9915, 10, -4 },
              { 2471, 10, -4 },
              { -609, 10, -3 },
              { -5796, 10, -4 },
              { 6984, 10, -4 },
              { -15349, 10, -4 },
              { 10213, 10, -4 },
              { -1212, 10, -3 },
              { 662, 10, -4 },
              { 11946, 10, -4 },
              { 1749, 10, -3 },
              { -4986, 10, -4 },
              { -11003, 10, -4 },
              { 13852, 10, -4 },
              { -442, 10, -3 },
              { 12074, 10, -4 },
              { 6007, 10, -4 },
              { -16678, 10, -4 },
              { 544, 10, -3 },
              { -9798, 10, -4 },
              { 14585, 10, -4 },
              { -2532, 10, -3 },
              { -19559, 10, -4 },
              { 3117, 10, -4 },
              { 27987, 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 "042B3CE900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 489222, 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 { 25372, 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 {
                  "10366900 7 18059857212284555508",
                  "11265709 11 18265058122995586779",
                  "12363563 72 18191873546445043403",
                  "12500047 106 18266463100711999246",
                  "12553582 1 18190193466960739067",
                  "12670545 47 18272090469868905220",
                  "13083527 12 17907849953330619063",
                  "13538477 17 17967820405306307916",
                  "13583140 156 18126818604888938578",
                  "13764800 53 18268713818162719080",
                  "14178342 30 18335696113966587234",
                  "14289901 80 18335425673061196026",
                  "14787075 74 17536600968956531212",
                  "15295992 7 17560798762872333600",
                  "15653759 3 18271811190015738490",
                  "15669948 3 18113910320513091973",
                  "16945 1 18335141938583729477",
                  "17357779 13 18129366250460506751",
                  "17844478 74 18131635612073594502",
                  "18186145 218 15985099734986759792",
                  "18219364 16 17275096237204640986",
                  "19049666 15 17914905222966778750",
                  "200 152 16443056227517698334",
                  "20715346 28 17917710193140785996",
                  "21452121 199 17905889528551712259",
                  "21650355 55 18408600396524421105",
                  "22112679 90 17968396605254969173",
                  "22943178 12 18060140912323454662",
                  "23419403 2 17687425334098836933",
                  "23493267 7 18268994181175046648",
                  "23557571 272 18342739628160836173",
                  "23559900 14 18340773633072967454",
                  "257057 1 18193279826390737965",
                  "27216 239 17986929981943215224",
                  "2748010 2 17846213345785607476",
                  "5902787 121 17973443492744927027",
                  "6049 1 17989213641997881204",
                  "621550 5 17485967195776853734",
                  "6442390 28 17981060621808304561",
                  "7097593 13 17970051254728504994",
                  "7615 1 17603865602745818652",
                  "77492 1 17168152212885306020",
                  "81228 2 18410580587070202959",
                  "84936 182 17190099323980464409",
                  "88987 49 18334857160782293508"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 33811, 10, -2 },
                  { 673, 10, -2 },
                  { 294, 10, -2 },
                  { 14, 10, -1 },
                  { 447, 10, -2 },
                  { 71, 10, -2 },
                  { -35, 10, -2 },
                  { 207, 10, -2 },
                  { -125, 10, -2 },
                  { -515, 10, -2 },
                  { 21, 10, -2 },
                  { 142, 10, -2 },
                  { -9, 10, -2 },
                  { 6, 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 { 717972, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1888, 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,
              38,
              48,
              57,
              42,
              65,
              26,
              66,
              63,
              50,
              58,
              32,
              56,
              47,
              64,
              44,
              55,
              27,
              49,
              29,
              60,
              59,
              30,
              51,
              20,
              11,
              25,
              31,
              9,
              67,
              21,
              39,
              52,
              34,
              43,
              28,
              13,
              15,
              40,
              61,
              37,
              45,
              16,
              68,
              17,
              14,
              33,
              36,
              54,
              41,
              10,
              24,
              35,
              46,
              53,
              5,
              23,
              62,
              7,
              6,
              19,
              8,
              3,
              12,
              2,
              18,
              22,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "24",
          "1 -0.17",
          "10 -0.15",
          "11 -0.15",
          "12 0.08",
          "13 -0.15",
          "14 -0.15",
          "15 0.08",
          "16 -0.15",
          "17 -0.15",
          "2 -0.53",
          "22 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 0.14",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.45",
          "4 -0.14",
          "6 0.08",
          "7 -0.15",
          "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 {
          "5",
          "1 1 acceptor",
          "1 2 donor",
          "1 8 hydrophobe",
          "6 12 13 14 15 16 17 rings",
          "6 4 6 7 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      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 3
    }
  }
}