PC-Compounds ::= {
  {
    id {
      id cid 70244775
    },
    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,
        39,
        40
      },
      element {
        o,
        o,
        o,
        o,
        c,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        21
      },
      aid2 {
        8,
        20,
        16,
        22,
        40,
        22,
        6,
        7,
        23,
        24,
        9,
        25,
        26,
        8,
        10,
        11,
        14,
        15,
        13,
        27,
        12,
        28,
        13,
        16,
        29,
        17,
        30,
        18,
        31,
        21,
        19,
        32,
        19,
        33,
        34,
        22,
        35,
        36,
        37,
        38,
        39
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        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,
          39,
          40
        },
        conformers {
          {
            x {
              { 269, 10, -3 },
              { -52319, 10, -4 },
              { 22668, 10, -4 },
              { 28557, 10, -4 },
              { 3818, 10, -4 },
              { 13156, 10, -4 },
              { -7727, 10, -4 },
              { -7787, 10, -4 },
              { 19068, 10, -4 },
              { -18535, 10, -4 },
              { -18656, 10, -4 },
              { -29463, 10, -4 },
              { -29403, 10, -4 },
              { 31195, 10, -4 },
              { 12402, 10, -4 },
              { -40799, 10, -4 },
              { 36655, 10, -4 },
              { 17861, 10, -4 },
              { 29987, 10, -4 },
              { 5388, 10, -4 },
              { -38812, 10, -4 },
              { 20057, 10, -4 },
              { -35, 10, -4 },
              { 9694, 10, -4 },
              { 21243, 10, -4 },
              { 7755, 10, -4 },
              { -18608, 10, -4 },
              { -19064, 10, -4 },
              { -37714, 10, -4 },
              { 36469, 10, -4 },
              { 2991, 10, -4 },
              { 46092, 10, -4 },
              { 12674, 10, -4 },
              { 34234, 10, -4 },
              { -217, 10, -4 },
              { 3035, 10, -4 },
              { -46311, 10, -4 },
              { -28969, 10, -4 },
              { -39963, 10, -4 },
              { 32193, 10, -4 }
            },
            y {
              { 9235, 10, -4 },
              { 1873, 10, -4 },
              { 35881, 10, -4 },
              { 17737, 10, -4 },
              { -18996, 10, -4 },
              { -26409, 10, -4 },
              { -12217, 10, -4 },
              { 1613, 10, -4 },
              { -1741, 10, -3 },
              { -19872, 10, -4 },
              { 7788, 10, -4 },
              { 132, 10, -4 },
              { -13698, 10, -4 },
              { -10926, 10, -4 },
              { -15573, 10, -4 },
              { 6569, 10, -4 },
              { -2606, 10, -4 },
              { -7253, 10, -4 },
              { -768, 10, -4 },
              { 21163, 10, -4 },
              { 1936, 10, -3 },
              { 24377, 10, -4 },
              { -26206, 10, -4 },
              { -11856, 10, -4 },
              { -3118, 10, -3 },
              { -34629, 10, -4 },
              { -30657, 10, -4 },
              { 18585, 10, -4 },
              { -19831, 10, -4 },
              { -12261, 10, -4 },
              { -20615, 10, -4 },
              { 245, 10, -3 },
              { -5829, 10, -4 },
              { 5717, 10, -4 },
              { 29449, 10, -4 },
              { 19975, 10, -4 },
              { 19759, 10, -4 },
              { 19465, 10, -4 },
              { 28029, 10, -4 },
              { 38208, 10, -4 }
            },
            z {
              { -13972, 10, -4 },
              { 6383, 10, -4 },
              { -653, 10, -4 },
              { -13098, 10, -4 },
              { -18178, 10, -4 },
              { -8419, 10, -4 },
              { -11568, 10, -4 },
              { -9754, 10, -4 },
              { 2158, 10, -4 },
              { -719, 10, -3 },
              { -3564, 10, -4 },
              { 815, 10, -4 },
              { -997, 10, -4 },
              { -181, 10, -4 },
              { 14273, 10, -4 },
              { 7263, 10, -4 },
              { 9593, 10, -4 },
              { 24047, 10, -4 },
              { 21707, 10, -4 },
              { -6635, 10, -4 },
              { 15326, 10, -4 },
              { -7357, 10, -4 },
              { -25512, 10, -4 },
              { -24085, 10, -4 },
              { -14102, 10, -4 },
              { -3539, 10, -4 },
              { -8536, 10, -4 },
              { -249, 10, -3 },
              { 2385, 10, -4 },
              { -9588, 10, -4 },
              { 16287, 10, -4 },
              { 7771, 10, -4 },
              { 33482, 10, -4 },
              { 29313, 10, -4 },
              { -11088, 10, -4 },
              { 4017, 10, -4 },
              { 23283, 10, -4 },
              { 20086, 10, -4 },
              { 8776, 10, -4 },
              { -954, 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 "042FD9A700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 605759, 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 { 35585, 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 {
                  "10165383 225 17917705782320493746",
                  "10382601 240 18040721415126196180",
                  "12156800 1 15046985208429802740",
                  "12553582 1 18188197724316759422",
                  "12633257 1 18040990743761106347",
                  "12644460 14 18262820513553121049",
                  "13140716 1 18337390555668113461",
                  "13583140 156 17676762085938812279",
                  "13965767 371 18056173814151278410",
                  "14178342 30 18343010099706264791",
                  "14341114 328 17967814955298770938",
                  "14787075 74 17676501535679089158",
                  "14955137 171 18410016524757084376",
                  "15375462 189 17676481714114822466",
                  "15475509 35 16878238502102008249",
                  "1601671 61 18340773641599539780",
                  "16945 1 18334843992233398030",
                  "17349148 13 18271228483634911607",
                  "20723712 36 18341611503756313840",
                  "21033648 29 17843948261791121969",
                  "21427221 339 18410575071878696417",
                  "23352939 185 17627541271005962062",
                  "23558518 356 17471862870642386052",
                  "23559900 14 18129114329296340543",
                  "2748010 2 17834663903584960854",
                  "6287921 2 18270952578914395842",
                  "7064713 232 18200297918668807392"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 42927, 10, -2 },
                  { 698, 10, -2 },
                  { 31, 10, -1 },
                  { 19, 10, -1 },
                  { 655, 10, -2 },
                  { 166, 10, -2 },
                  { -75, 10, -2 },
                  { 168, 10, -2 },
                  { -352, 10, -2 },
                  { -156, 10, -2 },
                  { 115, 10, -2 },
                  { -107, 10, -2 },
                  { -6, 10, -2 },
                  { -134, 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 { 910325, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2391, 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,
              97,
              84,
              19,
              64,
              51,
              74,
              41,
              24,
              43,
              83,
              42,
              39,
              87,
              37,
              96,
              66,
              91,
              98,
              81,
              5,
              35,
              92,
              11,
              32,
              95,
              3,
              28,
              44,
              49,
              10,
              99,
              94,
              33,
              76,
              53,
              67,
              61,
              54,
              47,
              86,
              34,
              16,
              77,
              23,
              73,
              14,
              58,
              93,
              55,
              48,
              89,
              85,
              72,
              17,
              40,
              75,
              100,
              27,
              56,
              90,
              22,
              46,
              63,
              71,
              6,
              88,
              52,
              82,
              80,
              62,
              65,
              29,
              30,
              78,
              57,
              68,
              31,
              45,
              13,
              20,
              60,
              15,
              102,
              4,
              7,
              79,
              36,
              2,
              38,
              25,
              18,
              9,
              26,
              69,
              59,
              101,
              21,
              12,
              8,
              50,
              70
            }
          }
        }
      }
    },
    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 -0.15",
          "12 0.09",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 0.42",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.34",
          "21 0.06",
          "22 0.66",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.65",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "4 -0.57",
          "40 0.5",
          "5 0.14",
          "6 0.14",
          "7 -0.14",
          "8 0.08",
          "9 -0.14"
        }
      },
      {
        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 {
          "7",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 3 4 22 anion",
          "6 7 8 10 11 12 13 rings",
          "6 9 14 15 17 18 19 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 7
    }
  }
}