PC-Compounds ::= {
  {
    id {
      id cid 54679912
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        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,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        13,
        13,
        14,
        14,
        15,
        15,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        26,
        26,
        26
      },
      aid2 {
        12,
        35,
        11,
        16,
        24,
        16,
        7,
        10,
        11,
        21,
        25,
        8,
        9,
        27,
        12,
        16,
        13,
        14,
        15,
        28,
        29,
        12,
        17,
        30,
        18,
        31,
        20,
        21,
        19,
        32,
        19,
        33,
        22,
        23,
        34,
        36,
        37,
        38,
        39,
        25,
        40,
        26,
        41,
        42,
        43,
        44,
        45,
        46
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 5,
        top 8,
        bottom 9,
        below 27,
        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
        },
        conformers {
          {
            x {
              { 11812, 10, -4 },
              { -11894, 10, -4 },
              { 18413, 10, -4 },
              { 30938, 10, -4 },
              { -8707, 10, -4 },
              { -46143, 10, -4 },
              { 863, 10, -4 },
              { 9721, 10, -4 },
              { 8208, 10, -4 },
              { -19925, 10, -4 },
              { -5918, 10, -4 },
              { 6115, 10, -4 },
              { 1565, 10, -3 },
              { 7643, 10, -4 },
              { -29001, 10, -4 },
              { 2095, 10, -3 },
              { 22524, 10, -4 },
              { 14516, 10, -4 },
              { 21958, 10, -4 },
              { -28929, 10, -4 },
              { -37717, 10, -4 },
              { 29331, 10, -4 },
              { -37455, 10, -4 },
              { 286, 10, -2 },
              { -45792, 10, -4 },
              { 24239, 10, -4 },
              { -4507, 10, -4 },
              { -25634, 10, -4 },
              { -15977, 10, -4 },
              { 16233, 10, -4 },
              { 1926, 10, -4 },
              { 28297, 10, -4 },
              { 14023, 10, -4 },
              { -22353, 10, -4 },
              { 19473, 10, -4 },
              { -38226, 10, -4 },
              { 24198, 10, -4 },
              { 30049, 10, -4 },
              { 39446, 10, -4 },
              { -3758, 10, -3 },
              { 30138, 10, -4 },
              { 37948, 10, -4 },
              { -52632, 10, -4 },
              { 22474, 10, -4 },
              { 14803, 10, -4 },
              { 31816, 10, -4 }
            },
            y {
              { -36333, 10, -4 },
              { -24448, 10, -4 },
              { -1227, 10, -3 },
              { -24671, 10, -4 },
              { -6949, 10, -4 },
              { -4484, 10, -4 },
              { -3844, 10, -4 },
              { -15908, 10, -4 },
              { 8867, 10, -4 },
              { 1578, 10, -4 },
              { -18972, 10, -4 },
              { -24462, 10, -4 },
              { 10353, 10, -4 },
              { 19272, 10, -4 },
              { 3909, 10, -4 },
              { -1826, 10, -3 },
              { 22244, 10, -4 },
              { 31162, 10, -4 },
              { 32649, 10, -4 },
              { 16027, 10, -4 },
              { -5938, 10, -4 },
              { 45351, 10, -4 },
              { 17901, 10, -4 },
              { -13698, 10, -4 },
              { 7429, 10, -4 },
              { -6506, 10, -4 },
              { -3726, 10, -4 },
              { -2941, 10, -4 },
              { 11047, 10, -4 },
              { 2442, 10, -4 },
              { 1824, 10, -3 },
              { 2328, 10, -3 },
              { 39183, 10, -4 },
              { 24112, 10, -4 },
              { -37817, 10, -4 },
              { -15604, 10, -4 },
              { 53893, 10, -4 },
              { 47391, 10, -4 },
              { 4473, 10, -3 },
              { 27269, 10, -4 },
              { -24332, 10, -4 },
              { -9347, 10, -4 },
              { 8387, 10, -4 },
              { 4106, 10, -4 },
              { -10632, 10, -4 },
              { -7383, 10, -4 }
            },
            z {
              { -1474, 10, -3 },
              { -2705, 10, -3 },
              { 19164, 10, -4 },
              { 4154, 10, -4 },
              { -11502, 10, -4 },
              { 1164, 10, -3 },
              { -938, 10, -4 },
              { -1749, 10, -4 },
              { -3544, 10, -4 },
              { -1493, 10, -3 },
              { -1794, 10, -3 },
              { -11368, 10, -4 },
              { -15248, 10, -4 },
              { 5729, 10, -4 },
              { -32, 10, -2 },
              { 7221, 10, -4 },
              { -1768, 10, -3 },
              { 3299, 10, -4 },
              { -8406, 10, -4 },
              { 3619, 10, -4 },
              { 1168, 10, -4 },
              { -10988, 10, -4 },
              { 14443, 10, -4 },
              { 29119, 10, -4 },
              { 18021, 10, -4 },
              { 41704, 10, -4 },
              { 8619, 10, -4 },
              { -23128, 10, -4 },
              { -18787, 10, -4 },
              { -22672, 10, -4 },
              { 14913, 10, -4 },
              { -2683, 10, -3 },
              { 10615, 10, -4 },
              { 564, 10, -4 },
              { -8943, 10, -4 },
              { -375, 10, -3 },
              { -6445, 10, -4 },
              { -21726, 10, -4 },
              { -6852, 10, -4 },
              { 19895, 10, -4 },
              { 31264, 10, -4 },
              { 25412, 10, -4 },
              { 26389, 10, -4 },
              { 39656, 10, -4 },
              { 45426, 10, -4 },
              { 4954, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0342596800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 570099, 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 { 35522, 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 {
                  "10382601 240 18260842530536711429",
                  "11112662 9 15939533902250779724",
                  "11244481 83 17749109971830505713",
                  "11578080 2 13798503386773390948",
                  "12160290 23 16742846014341166260",
                  "12293681 25 11317447311927264336",
                  "12403259 327 17532922806398651025",
                  "12422481 6 18124854804133602050",
                  "12633257 1 18264501598481558569",
                  "12788726 201 16526610083059745000",
                  "133893 2 17680393888392878470",
                  "13583140 156 17821995524041619717",
                  "13965767 371 17698691767349646290",
                  "14713325 29 17337331013292977196",
                  "14787075 74 17459207221803849978",
                  "14955137 171 18339653256573214574",
                  "20600515 1 17391629978144417548",
                  "20739085 24 18340207371725972026",
                  "21033648 29 17627213569116623481",
                  "21524375 3 18193290799452463613",
                  "22907989 373 12387233895664224728",
                  "23419403 2 16372381780273374626",
                  "23559900 14 17914629272035396399",
                  "244849 19 16300878353249903287",
                  "25222932 49 17826534433344626851",
                  "2637199 183 18056225632900211869",
                  "3493558 16 15612755902776457459",
                  "35225 105 17323799344890364065",
                  "3797600 57 18123203543573852771",
                  "394222 165 18337966686887190257",
                  "469060 322 17179899408133431402",
                  "539174 4 17903880643308619168",
                  "550186 83 16168399038775248785",
                  "57527585 103 15950474231973977169",
                  "81228 2 17255953477418991852",
                  "90316 7 17326552217701946786"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 50163, 10, -2 },
                  { 644, 10, -2 },
                  { 451, 10, -2 },
                  { 298, 10, -2 },
                  { 805, 10, -2 },
                  { 212, 10, -2 },
                  { -256, 10, -2 },
                  { 289, 10, -2 },
                  { -373, 10, -2 },
                  { -553, 10, -2 },
                  { 157, 10, -2 },
                  { -159, 10, -2 },
                  { -215, 10, -2 },
                  { -301, 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 { 10838, 10, -1 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2738, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              68,
              97,
              39,
              114,
              104,
              17,
              109,
              78,
              84,
              95,
              23,
              103,
              52,
              48,
              106,
              94,
              86,
              53,
              77,
              91,
              90,
              83,
              43,
              42,
              24,
              59,
              50,
              87,
              61,
              93,
              96,
              63,
              117,
              65,
              108,
              62,
              41,
              57,
              55,
              38,
              74,
              105,
              72,
              14,
              81,
              76,
              49,
              116,
              20,
              19,
              25,
              66,
              75,
              54,
              112,
              31,
              92,
              51,
              73,
              16,
              11,
              47,
              82,
              28,
              32,
              99,
              101,
              113,
              79,
              30,
              29,
              36,
              71,
              88,
              85,
              69,
              35,
              40,
              18,
              12,
              89,
              37,
              102,
              21,
              80,
              26,
              3,
              34,
              110,
              64,
              46,
              4,
              60,
              27,
              70,
              111,
              44,
              67,
              100,
              98,
              2,
              10,
              6,
              13,
              58,
              33,
              9,
              5,
              56,
              115,
              15,
              8,
              107,
              45,
              7,
              22
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "34",
          "1 -0.53",
          "10 0.44",
          "11 0.62",
          "12 0.09",
          "13 -0.15",
          "14 -0.15",
          "15 -0.14",
          "16 0.71",
          "17 -0.15",
          "18 -0.15",
          "19 -0.14",
          "2 -0.57",
          "20 -0.15",
          "21 0.16",
          "22 0.14",
          "23 -0.15",
          "24 0.28",
          "25 0.16",
          "3 -0.43",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.45",
          "36 0.15",
          "4 -0.57",
          "40 0.15",
          "43 0.15",
          "5 -0.66",
          "6 -0.62",
          "7 0.58",
          "8 -0.12",
          "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 { 64, 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 {
          "7",
          "1 1 donor",
          "1 2 acceptor",
          "1 4 acceptor",
          "1 6 acceptor",
          "5 5 7 8 11 12 rings",
          "6 6 15 20 21 23 25 rings",
          "6 9 13 14 17 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      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 3
    }
  }
}