PC-Compounds ::= {
  {
    id {
      id cid 53696
    },
    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,
        52,
        53,
        54,
        55,
        56
      },
      element {
        cl,
        s,
        s,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        20,
        21,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        31,
        32,
        32,
        33,
        33
      },
      aid2 {
        34,
        18,
        25,
        20,
        26,
        17,
        19,
        19,
        21,
        22,
        13,
        14,
        19,
        15,
        16,
        21,
        17,
        22,
        23,
        23,
        30,
        30,
        34,
        15,
        35,
        36,
        16,
        37,
        38,
        39,
        40,
        41,
        42,
        18,
        43,
        20,
        22,
        24,
        27,
        28,
        46,
        47,
        26,
        44,
        45,
        48,
        49,
        29,
        50,
        51,
        52,
        53,
        31,
        54,
        31,
        32,
        33,
        55,
        34,
        56
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 17,
        above 4,
        top 10,
        bottom 18,
        below 43,
        parity any,
        type tetrahedral
      }
    },
    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,
          52,
          53,
          54,
          55,
          56
        },
        conformers {
          {
            x {
              { 58909, 10, -4 },
              { -4309, 10, -4 },
              { 14925, 10, -4 },
              { -6134, 10, -4 },
              { -5979, 10, -4 },
              { -60601, 10, -4 },
              { 27073, 10, -4 },
              { -23839, 10, -4 },
              { -42896, 10, -4 },
              { 15954, 10, -4 },
              { 29659, 10, -4 },
              { 43043, 10, -4 },
              { -31569, 10, -4 },
              { -30406, 10, -4 },
              { -36188, 10, -4 },
              { -35012, 10, -4 },
              { 6525, 10, -4 },
              { 5353, 10, -4 },
              { -11508, 10, -4 },
              { 12728, 10, -4 },
              { -55427, 10, -4 },
              { 1962, 10, -3 },
              { 207, 10, -2 },
              { -62892, 10, -4 },
              { -5747, 10, -4 },
              { 7801, 10, -4 },
              { 15868, 10, -4 },
              { -7634, 10, -3 },
              { 20511, 10, -4 },
              { 34204, 10, -4 },
              { 29765, 10, -4 },
              { 34707, 10, -4 },
              { 43843, 10, -4 },
              { 47659, 10, -4 },
              { -25715, 10, -4 },
              { -40223, 10, -4 },
              { -39011, 10, -4 },
              { -23805, 10, -4 },
              { -42554, 10, -4 },
              { -27548, 10, -4 },
              { -26356, 10, -4 },
              { -40731, 10, -4 },
              { 10412, 10, -4 },
              { -12606, 10, -4 },
              { -10351, 10, -4 },
              { -64354, 10, -4 },
              { -57065, 10, -4 },
              { 14882, 10, -4 },
              { 6623, 10, -4 },
              { 8831, 10, -4 },
              { -8249, 10, -3 },
              { -75309, 10, -4 },
              { -81806, 10, -4 },
              { 16928, 10, -4 },
              { 31448, 10, -4 },
              { 47736, 10, -4 }
            },
            y {
              { -40822, 10, -4 },
              { 45466, 10, -4 },
              { 47991, 10, -4 },
              { 13012, 10, -4 },
              { 14953, 10, -4 },
              { -26374, 10, -4 },
              { 19937, 10, -4 },
              { 462, 10, -3 },
              { -16246, 10, -4 },
              { 13227, 10, -4 },
              { -5342, 10, -4 },
              { -22888, 10, -4 },
              { 2614, 10, -4 },
              { 126, 10, -4 },
              { -11882, 10, -4 },
              { -14362, 10, -4 },
              { 19694, 10, -4 },
              { 33369, 10, -4 },
              { 11175, 10, -4 },
              { 34715, 10, -4 },
              { -22312, 10, -4 },
              { 218, 10, -2 },
              { -93, 10, -4 },
              { -23828, 10, -4 },
              { 57765, 10, -4 },
              { 61472, 10, -4 },
              { -6959, 10, -4 },
              { -30213, 10, -4 },
              { -19844, 10, -4 },
              { -17801, 10, -4 },
              { -25433, 10, -4 },
              { -38442, 10, -4 },
              { -43619, 10, -4 },
              { -35475, 10, -4 },
              { 5465, 10, -4 },
              { 9327, 10, -4 },
              { 6733, 10, -4 },
              { 1134, 10, -4 },
              { -12956, 10, -4 },
              { -18494, 10, -4 },
              { -21057, 10, -4 },
              { -1728, 10, -3 },
              { 1998, 10, -3 },
              { 54075, 10, -4 },
              { 6669, 10, -3 },
              { -1396, 10, -3 },
              { -30115, 10, -4 },
              { 64444, 10, -4 },
              { 70069, 10, -4 },
              { -2934, 10, -4 },
              { -24155, 10, -4 },
              { -40193, 10, -4 },
              { -31286, 10, -4 },
              { -25513, 10, -4 },
              { -44569, 10, -4 },
              { -53663, 10, -4 }
            },
            z {
              { 19577, 10, -4 },
              { -14255, 10, -4 },
              { 14718, 10, -4 },
              { -12184, 10, -4 },
              { 10593, 10, -4 },
              { -10014, 10, -4 },
              { 16255, 10, -4 },
              { -9, 10, -3 },
              { 1094, 10, -4 },
              { -373, 10, -3 },
              { 2856, 10, -4 },
              { 9663, 10, -4 },
              { 12176, 10, -4 },
              { -12423, 10, -4 },
              { 13415, 10, -4 },
              { -11111, 10, -4 },
              { -12679, 10, -4 },
              { -6729, 10, -4 },
              { 279, 10, -4 },
              { 4309, 10, -4 },
              { 423, 10, -4 },
              { 6769, 10, -4 },
              { -5899, 10, -4 },
              { 13435, 10, -4 },
              { -969, 10, -4 },
              { 4869, 10, -4 },
              { -16873, 10, -4 },
              { 10946, 10, -4 },
              { -18888, 10, -4 },
              { 979, 10, -4 },
              { -9959, 10, -4 },
              { -11676, 10, -4 },
              { -2657, 10, -4 },
              { 7779, 10, -4 },
              { 20972, 10, -4 },
              { 11616, 10, -4 },
              { -1401, 10, -3 },
              { -21079, 10, -4 },
              { 22209, 10, -4 },
              { 14801, 10, -4 },
              { -10388, 10, -4 },
              { -19973, 10, -4 },
              { -2292, 10, -3 },
              { 6742, 10, -4 },
              { -5337, 10, -4 },
              { 17947, 10, -4 },
              { 20246, 10, -4 },
              { -2951, 10, -4 },
              { 11549, 10, -4 },
              { -24044, 10, -4 },
              { 4202, 10, -4 },
              { 6546, 10, -4 },
              { 20373, 10, -4 },
              { -27448, 10, -4 },
              { -20048, 10, -4 },
              { -3876, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0000D1C000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 886251, 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 { 50827, 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 {
                  "10074138 170 17691405213634789480",
                  "11135609 149 18265031678971324343",
                  "11170278 141 18338513036992570545",
                  "11991303 11 16964931978442797668",
                  "12107183 9 18198925647185882945",
                  "12293681 25 18192682632173079525",
                  "12342043 65 17967816089703309319",
                  "12608794 3 17767982934498488329",
                  "12788726 201 17976281057230305164",
                  "13533116 47 18266752453508394691",
                  "13782708 43 17896326986433135003",
                  "13955234 65 18122912190188289185",
                  "14004853 49 17111307749856326403",
                  "14294032 229 9726190279469002855",
                  "14400156 188 18264777721518327962",
                  "14844126 61 17903355905594496874",
                  "14910700 183 18123744525002098872",
                  "15219463 3 17175440695241634284",
                  "16993438 75 17623551069940552966",
                  "19611394 137 17981590586887861018",
                  "1979834 28 17828766489056449797",
                  "20775530 9 18264510432433207682",
                  "21049683 118 16911992619241508712",
                  "21133410 52 17912621778573483806",
                  "21133410 58 18337377349615616759",
                  "21421861 104 18058740233430922903",
                  "21716022 299 18116176461512756052",
                  "21814621 53 18115597071463904715",
                  "23845131 108 17260183822937950825",
                  "244849 19 18043225003677227119",
                  "24941158 1 18047779244667931171",
                  "3178227 256 18123470737732141096",
                  "32027 91 18335415812196917363",
                  "3380486 145 17984668243785742484",
                  "3383291 50 17617658756867831929",
                  "44317340 157 9006520286049931035",
                  "44802255 64 16746223155911138076",
                  "463206 1 18187655656563806563",
                  "4756326 101 14202542974318823198",
                  "50009960 94 18189037850159903843",
                  "5080951 261 17319852751698808816",
                  "5219985 13 10231743479458001867",
                  "5223283 242 18261385647311738157",
                  "5309563 4 18411981369041832884",
                  "613672 6 18198050392084441911",
                  "6201460 15 16810651337022143651",
                  "6673363 416 18341626872378453454",
                  "6695519 79 16842437252562279274",
                  "6697151 62 18339909468932092151",
                  "9658208 31 17043747174960643268"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 66089, 10, -2 },
                  { 1247, 10, -2 },
                  { 919, 10, -2 },
                  { 173, 10, -2 },
                  { 1514, 10, -2 },
                  { 1252, 10, -2 },
                  { -2, 10, -2 },
                  { -2907, 10, -2 },
                  { -52, 10, -1 },
                  { -357, 10, -2 },
                  { -171, 10, -2 },
                  { -57, 10, -2 },
                  { -39, 10, -2 },
                  { 86, 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 { 1406394, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3685, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              30,
              16,
              18,
              46,
              47,
              11,
              49,
              23,
              17,
              15,
              45,
              38,
              24,
              29,
              19,
              51,
              12,
              48,
              25,
              31,
              43,
              42,
              35,
              41,
              40,
              4,
              32,
              28,
              36,
              34,
              13,
              27,
              39,
              7,
              21,
              50,
              37,
              14,
              10,
              33,
              20,
              6,
              3,
              26,
              44,
              9,
              22,
              2,
              8,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "36",
          "1 -0.18",
          "10 -0.48",
          "11 -0.62",
          "12 -0.62",
          "13 0.3",
          "14 0.3",
          "15 0.3",
          "16 0.3",
          "17 0.72",
          "18 -0.04",
          "19 0.78",
          "2 -0.33",
          "20 0.12",
          "21 0.57",
          "22 0.62",
          "23 0.43",
          "24 0.06",
          "25 0.23",
          "26 0.23",
          "27 -0.15",
          "29 -0.15",
          "3 -0.33",
          "30 0.62",
          "32 -0.15",
          "33 -0.15",
          "34 0.49",
          "4 -0.43",
          "5 -0.57",
          "50 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "6 -0.57",
          "7 -0.57",
          "8 -0.66",
          "9 -0.66"
        }
      },
      {
        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 { 84, 10, -1 }
      },
      {
        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 12 acceptor",
          "1 28 hydrophobe",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "5 10 17 18 20 22 rings",
          "6 11 23 27 29 30 31 rings",
          "6 12 30 31 32 33 34 rings",
          "6 2 3 18 20 25 26 rings",
          "6 8 9 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}