PC-Compounds ::= {
  {
    id {
      id cid 70247941
    },
    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,
        37,
        38
      },
      element {
        o,
        o,
        o,
        o,
        o,
        c,
        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,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        21,
        21,
        21
      },
      aid2 {
        6,
        8,
        7,
        19,
        16,
        22,
        38,
        22,
        7,
        12,
        10,
        11,
        23,
        24,
        10,
        13,
        16,
        25,
        14,
        15,
        13,
        26,
        27,
        17,
        28,
        18,
        29,
        21,
        20,
        30,
        20,
        31,
        22,
        32,
        33,
        34,
        35,
        36,
        37
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38
        },
        conformers {
          {
            x {
              { 5322, 10, -4 },
              { -4922, 10, -4 },
              { -57724, 10, -4 },
              { 10631, 10, -4 },
              { 18573, 10, -4 },
              { -7891, 10, -4 },
              { -13032, 10, -4 },
              { 12838, 10, -4 },
              { -34988, 10, -4 },
              { -2658, 10, -3 },
              { 27002, 10, -4 },
              { -16299, 10, -4 },
              { -29847, 10, -4 },
              { 36432, 10, -4 },
              { 30736, 10, -4 },
              { -49113, 10, -4 },
              { 49597, 10, -4 },
              { 43899, 10, -4 },
              { -3861, 10, -4 },
              { 5333, 10, -3 },
              { -5375, 10, -3 },
              { 9645, 10, -4 },
              { 12528, 10, -4 },
              { 8576, 10, -4 },
              { -30505, 10, -4 },
              { -12449, 10, -4 },
              { -36239, 10, -4 },
              { 33641, 10, -4 },
              { 2347, 10, -3 },
              { 5694, 10, -3 },
              { 468, 10, -2 },
              { -1156, 10, -3 },
              { -495, 10, -3 },
              { 63578, 10, -4 },
              { -62841, 10, -4 },
              { -46199, 10, -4 },
              { -55848, 10, -4 },
              { 19369, 10, -4 }
            },
            y {
              { 12821, 10, -4 },
              { -12845, 10, -4 },
              { 11782, 10, -4 },
              { -40923, 10, -4 },
              { -26635, 10, -4 },
              { 10335, 10, -4 },
              { -2543, 10, -4 },
              { 18019, 10, -4 },
              { 5508, 10, -4 },
              { -4956, 10, -4 },
              { 13172, 10, -4 },
              { 20799, 10, -4 },
              { 18385, 10, -4 },
              { 20645, 10, -4 },
              { 1192, 10, -4 },
              { 2993, 10, -4 },
              { 16136, 10, -4 },
              { -3319, 10, -4 },
              { -23823, 10, -4 },
              { 4153, 10, -4 },
              { -10618, 10, -4 },
              { -30279, 10, -4 },
              { 28978, 10, -4 },
              { 14898, 10, -4 },
              { -14991, 10, -4 },
              { 30895, 10, -4 },
              { 26658, 10, -4 },
              { 29984, 10, -4 },
              { -4728, 10, -4 },
              { 21951, 10, -4 },
              { -12655, 10, -4 },
              { -31197, 10, -4 },
              { -20437, 10, -4 },
              { 639, 10, -4 },
              { -9298, 10, -4 },
              { -15114, 10, -4 },
              { -1717, 10, -3 },
              { -45328, 10, -4 }
            },
            z {
              { 6345, 10, -4 },
              { 937, 10, -3 },
              { -738, 10, -4 },
              { -6641, 10, -4 },
              { 9221, 10, -4 },
              { 4157, 10, -4 },
              { 5672, 10, -4 },
              { -4608, 10, -4 },
              { -402, 10, -4 },
              { 3393, 10, -4 },
              { -357, 10, -3 },
              { 363, 10, -4 },
              { -1918, 10, -4 },
              { 3486, 10, -4 },
              { -9659, 10, -4 },
              { -2776, 10, -4 },
              { 4452, 10, -4 },
              { -8692, 10, -4 },
              { 325, 10, -4 },
              { -1635, 10, -4 },
              { -7858, 10, -4 },
              { 1715, 10, -4 },
              { -4291, 10, -4 },
              { -14241, 10, -4 },
              { 482, 10, -3 },
              { -788, 10, -4 },
              { -4891, 10, -4 },
              { 8291, 10, -4 },
              { -15163, 10, -4 },
              { 995, 10, -3 },
              { -13421, 10, -4 },
              { 2813, 10, -4 },
              { -1005, 10, -3 },
              { -877, 10, -4 },
              { -13802, 10, -4 },
              { -14363, 10, -4 },
              { 63, 10, -3 },
              { -594, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "042FE60500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 695647, 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 { 40665, 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 17560815380781777472",
                  "107951 10 17531250599130770362",
                  "11370993 70 18411138056666440604",
                  "11963148 33 18189327039393678723",
                  "12592029 89 18335422348228923595",
                  "12838862 33 18336529583052201968",
                  "138480 1 17833833768433528402",
                  "15099037 51 18334859454179103213",
                  "19591789 44 18194405726187285115",
                  "200 152 17561085816990943009",
                  "20197701 30 18410289246031497558",
                  "20567600 347 18260550008946040818",
                  "22393880 68 18267026059292389324",
                  "23402539 116 18412822521249544813",
                  "23559900 14 18269837682851513288",
                  "23566358 2 18191301577181009517",
                  "25147074 1 18057883538264971401",
                  "266924 87 18263919939271560597",
                  "3298306 158 18408603651740405262",
                  "351380 180 18341613737060498460",
                  "38695281 34 18342458136558501855",
                  "57307002 85 17459770300807017523",
                  "59755656 215 18261109634789895357",
                  "6138700 20 18337394842673540534",
                  "67856867 119 18263637368671903555",
                  "69090 78 18411701023483434368",
                  "9709674 26 18270408312179377988"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 4234, 10, -1 },
                  { 1123, 10, -2 },
                  { 34, 10, -1 },
                  { 87, 10, -2 },
                  { 294, 10, -2 },
                  { 391, 10, -2 },
                  { -3, 10, -2 },
                  { -435, 10, -2 },
                  { -198, 10, -2 },
                  { -128, 10, -2 },
                  { 6, 10, -2 },
                  { -23, 10, -2 },
                  { 15, 10, -2 },
                  { 11, 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 { 897298, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2363, 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,
              131,
              90,
              6,
              108,
              14,
              97,
              136,
              43,
              128,
              80,
              38,
              31,
              53,
              57,
              114,
              123,
              30,
              56,
              83,
              92,
              76,
              145,
              138,
              72,
              112,
              81,
              124,
              89,
              16,
              135,
              77,
              140,
              61,
              84,
              48,
              93,
              20,
              62,
              105,
              35,
              100,
              65,
              101,
              120,
              69,
              23,
              37,
              54,
              113,
              78,
              104,
              143,
              96,
              22,
              5,
              139,
              60,
              115,
              95,
              109,
              116,
              44,
              51,
              133,
              12,
              58,
              121,
              67,
              71,
              18,
              79,
              52,
              34,
              25,
              125,
              142,
              42,
              129,
              75,
              8,
              110,
              88,
              9,
              3,
              106,
              47,
              91,
              94,
              119,
              66,
              15,
              68,
              10,
              141,
              126,
              99,
              127,
              36,
              103,
              64,
              32,
              70,
              98,
              33,
              46,
              40,
              7,
              86,
              130,
              45,
              39,
              49,
              13,
              41,
              111,
              55,
              2,
              107,
              21,
              102,
              82,
              122,
              87,
              59,
              117,
              24,
              137,
              144,
              19,
              63,
              118,
              73,
              27,
              85,
              132,
              11,
              134,
              50,
              28,
              17,
              29,
              26,
              74,
              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 {
          "31",
          "1 -0.36",
          "10 -0.15",
          "11 -0.14",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 0.42",
          "17 -0.15",
          "18 -0.15",
          "19 0.34",
          "2 -0.36",
          "20 -0.15",
          "21 0.06",
          "22 0.66",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "34 0.15",
          "38 0.5",
          "4 -0.65",
          "5 -0.57",
          "6 0.08",
          "7 0.08",
          "8 0.42",
          "9 0.09"
        }
      },
      {
        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 { 7, 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "3 4 5 22 anion",
          "6 11 14 15 17 18 20 rings",
          "6 6 7 9 10 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}