PC-Compounds ::= {
  {
    id {
      id cid 67124508
    },
    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,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51
      },
      element {
        cl,
        s,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        21,
        21,
        21,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        28,
        28,
        29,
        29,
        30,
        30,
        31
      },
      aid2 {
        27,
        22,
        23,
        15,
        21,
        20,
        51,
        20,
        22,
        24,
        8,
        9,
        10,
        11,
        20,
        14,
        32,
        33,
        16,
        17,
        12,
        13,
        18,
        34,
        19,
        35,
        36,
        37,
        38,
        18,
        19,
        25,
        39,
        26,
        40,
        41,
        42,
        22,
        43,
        44,
        24,
        28,
        29,
        27,
        45,
        27,
        46,
        30,
        47,
        31,
        48,
        31,
        49,
        50
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 7,
        ltop 9,
        lbottom 10,
        right 8,
        rtop 11,
        rbottom 20,
        parity any,
        type planar
      }
    },
    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,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51
        },
        conformers {
          {
            x {
              { -96245, 10, -4 },
              { 55962, 10, -4 },
              { 27463, 10, -4 },
              { -31138, 10, -4 },
              { -41502, 10, -4 },
              { 57728, 10, -4 },
              { -36661, 10, -4 },
              { -28611, 10, -4 },
              { -3202, 10, -3 },
              { -5142, 10, -3 },
              { -1386, 10, -3 },
              { -6221, 10, -4 },
              { -7611, 10, -4 },
              { -30432, 10, -4 },
              { 13913, 10, -4 },
              { -59047, 10, -4 },
              { -57656, 10, -4 },
              { 7665, 10, -4 },
              { 6274, 10, -4 },
              { -34595, 10, -4 },
              { 34659, 10, -4 },
              { 49352, 10, -4 },
              { 7154, 10, -3 },
              { 70497, 10, -4 },
              { -72908, 10, -4 },
              { -71517, 10, -4 },
              { -79143, 10, -4 },
              { 83803, 10, -4 },
              { 82153, 10, -4 },
              { 95185, 10, -4 },
              { 94394, 10, -4 },
              { -39013, 10, -4 },
              { -22458, 10, -4 },
              { -10964, 10, -4 },
              { -13424, 10, -4 },
              { -26766, 10, -4 },
              { -39986, 10, -4 },
              { -23304, 10, -4 },
              { -54332, 10, -4 },
              { -51844, 10, -4 },
              { 12952, 10, -4 },
              { 11087, 10, -4 },
              { 31747, 10, -4 },
              { 32961, 10, -4 },
              { -78723, 10, -4 },
              { -7624, 10, -3 },
              { 84496, 10, -4 },
              { 8165, 10, -3 },
              { 104776, 10, -4 },
              { 103353, 10, -4 },
              { -34891, 10, -4 }
            },
            y {
              { -161, 10, -4 },
              { 15263, 10, -4 },
              { 405, 10, -4 },
              { -22351, 10, -4 },
              { -24095, 10, -4 },
              { -10433, 10, -4 },
              { 6183, 10, -4 },
              { -4378, 10, -4 },
              { 20213, 10, -4 },
              { 4613, 10, -4 },
              { -3135, 10, -4 },
              { -5135, 10, -4 },
              { 5, 10, -3 },
              { 2908, 10, -3 },
              { -762, 10, -4 },
              { 6474, 10, -4 },
              { 1281, 10, -4 },
              { -3947, 10, -4 },
              { 1236, 10, -4 },
              { -1784, 10, -3 },
              { -1768, 10, -4 },
              { -362, 10, -4 },
              { 8244, 10, -4 },
              { -5656, 10, -4 },
              { 5, 10, -1 },
              { -195, 10, -4 },
              { 1665, 10, -4 },
              { 14582, 10, -4 },
              { -13467, 10, -4 },
              { 662, 10, -3 },
              { -7224, 10, -4 },
              { 24957, 10, -4 },
              { 19838, 10, -4 },
              { -7619, 10, -4 },
              { 1633, 10, -4 },
              { 38959, 10, -4 },
              { 30503, 10, -4 },
              { 24895, 10, -4 },
              { 9048, 10, -4 },
              { -194, 10, -4 },
              { -5625, 10, -4 },
              { 372, 10, -3 },
              { 5531, 10, -4 },
              { -11974, 10, -4 },
              { 6472, 10, -4 },
              { -2796, 10, -4 },
              { 25386, 10, -4 },
              { -2429, 10, -3 },
              { 11326, 10, -4 },
              { -13254, 10, -4 },
              { -31226, 10, -4 }
            },
            z {
              { -3453, 10, -4 },
              { -3522, 10, -4 },
              { 3733, 10, -4 },
              { 16144, 10, -4 },
              { -4034, 10, -4 },
              { -4862, 10, -4 },
              { -1331, 10, -4 },
              { 1475, 10, -4 },
              { -4839, 10, -4 },
              { -1855, 10, -4 },
              { 207, 10, -3 },
              { -9428, 10, -4 },
              { 14128, 10, -4 },
              { 745, 10, -3 },
              { 3187, 10, -4 },
              { 9675, 10, -4 },
              { -13879, 10, -4 },
              { -887, 10, -3 },
              { 14687, 10, -4 },
              { 3844, 10, -4 },
              { -8395, 10, -4 },
              { -5695, 10, -4 },
              { -1217, 10, -4 },
              { -2298, 10, -4 },
              { 9182, 10, -4 },
              { -14373, 10, -4 },
              { -2842, 10, -4 },
              { 1362, 10, -4 },
              { -738, 10, -4 },
              { 2863, 10, -4 },
              { 1831, 10, -4 },
              { -11841, 10, -4 },
              { -10185, 10, -4 },
              { -18893, 10, -4 },
              { 23179, 10, -4 },
              { 4473, 10, -4 },
              { 126, 10, -2 },
              { 14609, 10, -4 },
              { 19127, 10, -4 },
              { -22949, 10, -4 },
              { -18189, 10, -4 },
              { 24106, 10, -4 },
              { -1606, 10, -3 },
              { -12065, 10, -4 },
              { 18247, 10, -4 },
              { -23811, 10, -4 },
              { 2181, 10, -4 },
              { -1524, 10, -4 },
              { 4864, 10, -4 },
              { 3028, 10, -4 },
              { 17983, 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 "04003D1C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 965817, 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 { 50876, 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 {
                  "10 15 16298381362316577225",
                  "10076449 9 17132114645917806681",
                  "10299344 5 17489586762064304637",
                  "10580692 12 18334857200127855108",
                  "10670039 82 18261388910685847621",
                  "11135926 11 16515676766877010002",
                  "11315181 36 18272934942565657171",
                  "12082328 90 15913053079587398337",
                  "12089408 11 17775286054032826252",
                  "12643181 29 18343301487630881959",
                  "12664476 115 18343015597654742040",
                  "13885169 127 18408604751710936470",
                  "14118638 360 18042122076938533352",
                  "14251764 18 18272934916843488500",
                  "14251764 46 18410855455833194511",
                  "15131766 46 14926513123940093678",
                  "15183329 4 18259701182222686336",
                  "15461852 350 16487255495226199924",
                  "15510794 2 18333734632261735218",
                  "15849732 13 16950003630257758647",
                  "21150785 3 17704070694560345996",
                  "21792934 111 14779265341484375046",
                  "21792961 116 18130791131614836562",
                  "232437 2 18202282498328235390",
                  "23559900 14 18339356478385565193",
                  "249057 3 18187366553523808310",
                  "335352 9 16773793710224540733",
                  "4073 2 18040723601939731346",
                  "4339292 15 15410599429602238765",
                  "44802255 64 17385991863897962143",
                  "4874694 18 18409444791886453146",
                  "58083652 198 16702022032280905906",
                  "6009941 240 18260832626252410874",
                  "67123 10 18060137643462763911",
                  "9663363 56 15195282019382589418"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 6211, 10, -1 },
                  { 3252, 10, -2 },
                  { 177, 10, -2 },
                  { 116, 10, -2 },
                  { 3592, 10, -2 },
                  { 33, 10, -2 },
                  { 12, 10, -2 },
                  { 159, 10, -2 },
                  { -294, 10, -2 },
                  { -54, 10, -2 },
                  { 28, 10, -2 },
                  { -135, 10, -2 },
                  { -9, 10, -2 },
                  { 2, 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 { 133625, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3451, 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,
              56,
              6,
              70,
              58,
              44,
              76,
              67,
              86,
              17,
              29,
              79,
              92,
              72,
              28,
              36,
              42,
              64,
              87,
              39,
              61,
              71,
              35,
              31,
              20,
              52,
              63,
              47,
              90,
              50,
              15,
              24,
              65,
              85,
              66,
              74,
              16,
              26,
              9,
              48,
              14,
              69,
              94,
              91,
              34,
              60,
              32,
              88,
              93,
              23,
              33,
              25,
              59,
              68,
              62,
              2,
              57,
              75,
              89,
              11,
              83,
              38,
              46,
              30,
              80,
              22,
              4,
              77,
              54,
              27,
              3,
              51,
              40,
              5,
              78,
              7,
              37,
              21,
              53,
              45,
              73,
              55,
              12,
              82,
              10,
              49,
              13,
              41,
              84,
              19,
              43,
              18,
              81,
              8
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "43",
          "1 -0.18",
          "10 0.03",
          "11 0.03",
          "12 -0.15",
          "13 -0.15",
          "15 0.08",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.08",
          "20 0.71",
          "21 0.46",
          "22 0.2",
          "23 0.04",
          "24 0.23",
          "25 -0.15",
          "26 -0.15",
          "27 0.18",
          "28 -0.15",
          "29 -0.15",
          "3 -0.36",
          "30 -0.15",
          "31 -0.15",
          "34 0.15",
          "35 0.15",
          "39 0.15",
          "4 -0.65",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.57",
          "50 0.15",
          "51 0.5",
          "6 -0.57",
          "7 -0.17",
          "8 -0.01",
          "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 {
          "10",
          "1 14 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "3 4 5 20 anion",
          "5 2 6 22 23 24 rings",
          "6 10 16 17 25 26 27 rings",
          "6 11 12 13 15 18 19 rings",
          "6 23 24 28 29 30 31 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}