PC-Compounds ::= {
  {
    id {
      id cid 5315263
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        14,
        15,
        15,
        16,
        16,
        17,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27
      },
      aid2 {
        10,
        11,
        12,
        24,
        17,
        25,
        18,
        26,
        14,
        32,
        13,
        23,
        27,
        21,
        42,
        10,
        13,
        14,
        16,
        12,
        15,
        13,
        17,
        19,
        20,
        18,
        28,
        18,
        21,
        29,
        22,
        30,
        23,
        23,
        31,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        43,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        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,
          41,
          42,
          43,
          44,
          45
        },
        conformers {
          {
            x {
              { 41, 10, -4 },
              { 12831, 10, -4 },
              { -54819, 10, -4 },
              { -43448, 10, -4 },
              { -3903, 10, -3 },
              { -14771, 10, -4 },
              { 6294, 10, -3 },
              { 4983, 10, -3 },
              { -192, 10, -2 },
              { -13509, 10, -4 },
              { 8426, 10, -4 },
              { 422, 10, -3 },
              { -10353, 10, -4 },
              { -33088, 10, -4 },
              { 22708, 10, -4 },
              { -21686, 10, -4 },
              { -41245, 10, -4 },
              { -35557, 10, -4 },
              { 29643, 10, -4 },
              { 29299, 10, -4 },
              { 43159, 10, -4 },
              { 42816, 10, -4 },
              { 49746, 10, -4 },
              { 10565, 10, -4 },
              { -61358, 10, -4 },
              { -47081, 10, -4 },
              { 68921, 10, -4 },
              { -17267, 10, -4 },
              { 24583, 10, -4 },
              { 24018, 10, -4 },
              { 47276, 10, -4 },
              { -32378, 10, -4 },
              { 3366, 10, -4 },
              { 7442, 10, -4 },
              { 20029, 10, -4 },
              { -57834, 10, -4 },
              { -59687, 10, -4 },
              { -72093, 10, -4 },
              { -38168, 10, -4 },
              { -53424, 10, -4 },
              { -52722, 10, -4 },
              { 59053, 10, -4 },
              { 68876, 10, -4 },
              { 64376, 10, -4 },
              { 79415, 10, -4 }
            },
            y {
              { -7821, 10, -4 },
              { 26375, 10, -4 },
              { -164, 10, -3 },
              { -26519, 10, -4 },
              { 20354, 10, -4 },
              { 29669, 10, -4 },
              { -10531, 10, -4 },
              { -10703, 10, -4 },
              { 6764, 10, -4 },
              { -5788, 10, -4 },
              { 3074, 10, -4 },
              { 15706, 10, -4 },
              { 1839, 10, -3 },
              { 824, 10, -3 },
              { -488, 10, -4 },
              { -16967, 10, -4 },
              { -2956, 10, -4 },
              { -15535, 10, -4 },
              { -3964, 10, -4 },
              { -39, 10, -3 },
              { -7341, 10, -4 },
              { -3764, 10, -4 },
              { -7241, 10, -4 },
              { 36008, 10, -4 },
              { 966, 10, -4 },
              { -33719, 10, -4 },
              { -10179, 10, -4 },
              { -26771, 10, -4 },
              { -4071, 10, -4 },
              { 2298, 10, -4 },
              { -347, 10, -3 },
              { 27321, 10, -4 },
              { 43551, 10, -4 },
              { 316, 10, -2 },
              { 41219, 10, -4 },
              { 10384, 10, -4 },
              { -7247, 10, -4 },
              { 1799, 10, -4 },
              { -37643, 10, -4 },
              { -42123, 10, -4 },
              { -27315, 10, -4 },
              { -12732, 10, -4 },
              { -6, 10, -3 },
              { -17512, 10, -4 },
              { -13062, 10, -4 }
            },
            z {
              { -1205, 10, -4 },
              { 3867, 10, -4 },
              { 297, 10, -4 },
              { -372, 10, -3 },
              { 3611, 10, -4 },
              { 4752, 10, -4 },
              { -2407, 10, -4 },
              { 22093, 10, -4 },
              { 1289, 10, -4 },
              { -741, 10, -4 },
              { 543, 10, -4 },
              { 2491, 10, -4 },
              { 3009, 10, -4 },
              { 1655, 10, -4 },
              { -195, 10, -4 },
              { -2424, 10, -4 },
              { -29, 10, -4 },
              { -2064, 10, -4 },
              { 114, 10, -2 },
              { -12491, 10, -4 },
              { 10702, 10, -4 },
              { -13189, 10, -4 },
              { -1593, 10, -4 },
              { -6244, 10, -4 },
              { -12098, 10, -4 },
              { 8042, 10, -4 },
              { -1535, 10, -3 },
              { -4022, 10, -4 },
              { 2103, 10, -3 },
              { -21609, 10, -4 },
              { -23071, 10, -4 },
              { 4661, 10, -4 },
              { -294, 10, -3 },
              { -15791, 10, -4 },
              { -8024, 10, -4 },
              { -16421, 10, -4 },
              { -19138, 10, -4 },
              { -10197, 10, -4 },
              { 1304, 10, -3 },
              { 5093, 10, -4 },
              { 14896, 10, -4 },
              { 19749, 10, -4 },
              { -19544, 10, -4 },
              { -22098, 10, -4 },
              { -1413, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00511ABF00000007"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1194281, 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 { 55862, 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 17703774930966238722",
                  "10050765 1 18193556890721073557",
                  "10369192 42 17343477172604576608",
                  "10411042 1 18268433602239056599",
                  "10622 236 16767307902135412911",
                  "11315181 36 18334582347473854286",
                  "11796584 16 18259704505747340022",
                  "11963148 33 17401480949816897863",
                  "12166972 35 17894918451195248668",
                  "12236239 1 17967538922409413110",
                  "12553582 1 18409443678613522210",
                  "12633257 1 18341343253400574129",
                  "12788726 201 18188772734506920712",
                  "13009979 54 18201169839948160425",
                  "13140716 1 18341613754593795769",
                  "13288520 33 18341898480564940847",
                  "13540713 4 18121489409758023161",
                  "13540713 5 18197797681078523625",
                  "13690498 29 18187086213036123063",
                  "13782708 43 17346601829514622870",
                  "13862211 1 18413101749920935911",
                  "14294032 229 18047476617152471333",
                  "15183329 4 18186516584154848751",
                  "15196674 1 18339641278072774193",
                  "16087824 20 18266743472938195437",
                  "17138139 8 17895188973874116042",
                  "17492 89 18123189271508739335",
                  "1813 80 18334008411041880956",
                  "18222031 100 18412260632157878376",
                  "18681886 176 18410015468606690302",
                  "18927931 339 18272371975369394735",
                  "200 152 17240767246644753864",
                  "21033648 29 17131538466805834938",
                  "21267235 1 18411987974949414987",
                  "221490 88 18265338498301959425",
                  "2297311 6 18271814492908886174",
                  "23366157 5 18043812211010531460",
                  "23402539 116 18341049627565835356",
                  "23557571 272 18058735697977269324",
                  "23559900 14 18340481283228695449",
                  "23569914 152 13051221121195382379",
                  "23576562 1 18113900507230616621",
                  "3004659 81 18261111889568396638",
                  "312423 11 18265625457946697249",
                  "335352 9 18411417307266823725",
                  "3383291 50 18343298206840675459",
                  "3411729 13 18126836321729852576",
                  "4340502 62 13830132814916607725",
                  "5104073 3 18270122460847147787",
                  "59755656 215 18341333288707916694",
                  "7970288 3 18411420656682918710",
                  "8863177 126 17898021372036342723",
                  "9709674 26 18120654897158775283"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 50869, 10, -2 },
                  { 1435, 10, -2 },
                  { 305, 10, -2 },
                  { 119, 10, -2 },
                  { 723, 10, -2 },
                  { 146, 10, -2 },
                  { 1, 10, -1 },
                  { -934, 10, -2 },
                  { -283, 10, -2 },
                  { -293, 10, -2 },
                  { 32, 10, -2 },
                  { 163, 10, -2 },
                  { -33, 10, -2 },
                  { 6, 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 { 1114504, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2761, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              7,
              8,
              4,
              3,
              5,
              1,
              6,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "33",
          "1 -0.16",
          "10 0.08",
          "11 0.05",
          "12 0.09",
          "13 0.47",
          "14 0.08",
          "15 0.03",
          "16 -0.15",
          "17 0.08",
          "18 0.08",
          "19 -0.15",
          "2 -0.36",
          "20 -0.15",
          "21 0.08",
          "22 -0.15",
          "23 0.08",
          "24 0.28",
          "25 0.28",
          "26 0.28",
          "27 0.28",
          "28 0.15",
          "29 0.15",
          "3 -0.36",
          "30 0.15",
          "31 0.15",
          "32 0.45",
          "4 -0.36",
          "42 0.45",
          "5 -0.53",
          "6 -0.57",
          "7 -0.36",
          "8 -0.53",
          "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 { 5, 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 {
          "11",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 donor",
          "6 1 9 10 11 12 13 rings",
          "6 15 19 20 21 22 23 rings",
          "6 9 10 14 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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 14
    }
  }
}