PC-Compounds ::= {
  {
    id {
      id cid 58093835
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        12,
        12,
        13,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        23,
        24,
        25,
        26,
        26,
        26
      },
      aid2 {
        14,
        22,
        41,
        11,
        15,
        29,
        11,
        12,
        14,
        18,
        31,
        24,
        27,
        25,
        27,
        27,
        42,
        43,
        10,
        11,
        14,
        13,
        16,
        13,
        17,
        28,
        19,
        20,
        18,
        30,
        24,
        25,
        32,
        22,
        33,
        23,
        34,
        22,
        23,
        26,
        35,
        36,
        37,
        38,
        39,
        40
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -1967, 10, -3 },
              { -30216, 10, -4 },
              { -17194, 10, -4 },
              { 425, 10, -3 },
              { -1559, 10, -4 },
              { 46421, 10, -4 },
              { 27167, 10, -4 },
              { 47885, 10, -4 },
              { 1271, 10, -4 },
              { 14879, 10, -4 },
              { -3535, 10, -4 },
              { 17357, 10, -4 },
              { 23117, 10, -4 },
              { -7672, 10, -4 },
              { -25832, 10, -4 },
              { 2016, 10, -3 },
              { 25316, 10, -4 },
              { 11803, 10, -4 },
              { -23788, 10, -4 },
              { -36442, 10, -4 },
              { -42962, 10, -4 },
              { -32353, 10, -4 },
              { -45008, 10, -4 },
              { 38696, 10, -4 },
              { 20033, 10, -4 },
              { -52231, 10, -4 },
              { 40107, 10, -4 },
              { 33648, 10, -4 },
              { -21018, 10, -4 },
              { 30694, 10, -4 },
              { -724, 10, -3 },
              { 15148, 10, -4 },
              { -15635, 10, -4 },
              { -38141, 10, -4 },
              { -53225, 10, -4 },
              { 43983, 10, -4 },
              { 965, 10, -3 },
              { -59999, 10, -4 },
              { -46699, 10, -4 },
              { -57254, 10, -4 },
              { -22425, 10, -4 },
              { 57654, 10, -4 },
              { 43591, 10, -4 }
            },
            y {
              { -35838, 10, -4 },
              { 28781, 10, -4 },
              { -9974, 10, -4 },
              { -968, 10, -4 },
              { -48649, 10, -4 },
              { 20245, 10, -4 },
              { 33101, 10, -4 },
              { 43473, 10, -4 },
              { -24714, 10, -4 },
              { -26255, 10, -4 },
              { -12018, 10, -4 },
              { -2758, 10, -4 },
              { -15021, 10, -4 },
              { -36557, 10, -4 },
              { 952, 10, -4 },
              { -39548, 10, -4 },
              { 9287, 10, -4 },
              { -49989, 10, -4 },
              { 9598, 10, -4 },
              { 3139, 10, -4 },
              { 22619, 10, -4 },
              { 20432, 10, -4 },
              { 1397, 10, -3 },
              { 9188, 10, -4 },
              { 21649, 10, -4 },
              { 34162, 10, -4 },
              { 31691, 10, -4 },
              { -16057, 10, -4 },
              { -17108, 10, -4 },
              { -40751, 10, -4 },
              { -57069, 10, -4 },
              { -60057, 10, -4 },
              { 7906, 10, -4 },
              { -352, 10, -3 },
              { 15532, 10, -4 },
              { 151, 10, -4 },
              { 22976, 10, -4 },
              { 3452, 10, -3 },
              { 436, 10, -2 },
              { 33409, 10, -4 },
              { 25724, 10, -4 },
              { 42927, 10, -4 },
              { 52314, 10, -4 }
            },
            z {
              { -2794, 10, -4 },
              { 1901, 10, -3 },
              { -6247, 10, -4 },
              { -3444, 10, -4 },
              { 2682, 10, -4 },
              { -4584, 10, -4 },
              { 2101, 10, -4 },
              { -1598, 10, -4 },
              { -407, 10, -4 },
              { 2486, 10, -4 },
              { -3281, 10, -4 },
              { -608, 10, -4 },
              { 2385, 10, -4 },
              { -346, 10, -4 },
              { -4262, 10, -4 },
              { 5542, 10, -4 },
              { -871, 10, -4 },
              { 5495, 10, -4 },
              { 6491, 10, -4 },
              { -13051, 10, -4 },
              { -333, 10, -4 },
              { 8456, 10, -4 },
              { -11085, 10, -4 },
              { -4241, 10, -4 },
              { 2239, 10, -4 },
              { 1615, 10, -4 },
              { -1349, 10, -4 },
              { 4817, 10, -4 },
              { -12394, 10, -4 },
              { 7783, 10, -4 },
              { 2853, 10, -4 },
              { 7679, 10, -4 },
              { 13483, 10, -4 },
              { -21474, 10, -4 },
              { -18024, 10, -4 },
              { -7102, 10, -4 },
              { 513, 10, -3 },
              { -6098, 10, -4 },
              { 1156, 10, -4 },
              { 11316, 10, -4 },
              { 23963, 10, -4 },
              { -4127, 10, -4 },
              { 756, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "0376710B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1003011, 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 { 65999, 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 {
                  "10006869 2 18266173019022715547",
                  "10411042 1 17401203370317073695",
                  "10937287 8 18409729599034553340",
                  "1100329 8 18410008802585779922",
                  "11059845 2 18050255306943620216",
                  "12107183 9 18190158223133887072",
                  "12128747 34 15288975682783229620",
                  "12166972 35 17695331596039376009",
                  "12293681 160 17833805537487236111",
                  "12553582 1 17546165203805342415",
                  "12741549 16 16956764311806884567",
                  "12788726 201 17905031909171168050",
                  "13134695 92 17831581968345348351",
                  "13140716 1 18334856095562260978",
                  "13583140 156 18047768001092324561",
                  "13590594 115 17473546845719562834",
                  "138480 1 17905888076414799316",
                  "13878862 14 17900803969620437621",
                  "13965767 371 18040987436931804340",
                  "14508225 48 16900454438856951366",
                  "14790565 3 18337678516757870396",
                  "14955137 171 17977674103903115906",
                  "15081414 286 17978786805427815822",
                  "15475509 8 17555185649066285414",
                  "15664445 248 17839752461001002166",
                  "1813 80 17334779682428744951",
                  "19319366 153 18342734113945327445",
                  "20510252 161 17906732853638010930",
                  "20739085 24 17907570329369463690",
                  "21796203 349 17546480810813003354",
                  "22440779 20 16596239221833910370",
                  "2255824 54 18196087742406427927",
                  "23558518 356 17972036113877291974",
                  "23559900 14 18120932803118032763",
                  "23845131 108 18334580148672398339",
                  "23929065 36 17693919092954296120",
                  "24771293 8 18055047897550460690",
                  "283562 15 18048591818052588535",
                  "3091708 16 9262496491893175858",
                  "345986 75 16598714883226051299",
                  "3886686 26 17978754061435409040",
                  "4409770 3 17831286573379780735",
                  "474 4 18339357440637255993",
                  "5048184 11 18411417336477487389",
                  "550186 7 17837227226467791292",
                  "59025328 239 16827783910151847167",
                  "6443956 14 17615687336845630855",
                  "6523845 18 18049762664696939516",
                  "7970288 3 8971315588968449533",
                  "79837 15 18264487467517071066",
                  "9981440 41 18337383937345271393"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 51402, 10, -2 },
                  { 914, 10, -2 },
                  { 734, 10, -2 },
                  { 94, 10, -2 },
                  { 1163, 10, -2 },
                  { 174, 10, -2 },
                  { 12, 10, -2 },
                  { -1005, 10, -2 },
                  { -25, 10, -2 },
                  { -1022, 10, -2 },
                  { 75, 10, -2 },
                  { 91, 10, -2 },
                  { -2, 10, -1 },
                  { -173, 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 { 1147337, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 27, 10, 1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              33,
              43,
              4,
              34,
              20,
              10,
              38,
              7,
              16,
              6,
              40,
              39,
              9,
              35,
              21,
              5,
              2,
              22,
              42,
              8,
              17,
              23,
              3,
              37,
              36,
              14,
              41,
              11,
              18,
              28,
              30,
              19,
              13,
              29,
              15,
              12,
              32,
              27,
              26,
              31,
              25,
              24
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "39",
          "1 -0.57",
          "10 0.03",
          "11 0.41",
          "12 0.31",
          "13 -0.15",
          "14 0.54",
          "15 0.1",
          "16 -0.18",
          "18 -0.04",
          "19 -0.15",
          "2 -0.53",
          "20 -0.15",
          "21 -0.14",
          "22 0.08",
          "23 -0.15",
          "24 0.16",
          "25 0.16",
          "26 0.14",
          "27 0.72",
          "28 0.15",
          "29 0.4",
          "3 -0.6",
          "30 0.15",
          "31 0.37",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "4 -0.62",
          "41 0.45",
          "42 0.4",
          "43 0.4",
          "5 -0.54",
          "6 -0.62",
          "7 -0.62",
          "8 -0.9",
          "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 { 3, 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 {
          "13",
          "1 1 acceptor",
          "1 2 donor",
          "1 3 cation",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 8 donor",
          "4 6 7 8 27 cation",
          "6 15 19 20 21 22 23 rings",
          "6 4 9 10 11 12 13 rings",
          "6 5 9 10 14 16 18 rings",
          "6 6 7 17 24 25 27 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 467
    }
  }
}