PC-Compounds ::= {
  {
    id {
      id cid 56348390
    },
    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
      },
      element {
        br,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29
      },
      aid2 {
        30,
        15,
        24,
        10,
        11,
        14,
        12,
        13,
        15,
        14,
        17,
        43,
        14,
        18,
        19,
        24,
        48,
        10,
        12,
        31,
        32,
        33,
        34,
        13,
        35,
        36,
        37,
        38,
        39,
        40,
        16,
        19,
        41,
        42,
        18,
        20,
        21,
        44,
        45,
        22,
        46,
        23,
        47,
        23,
        49,
        50,
        25,
        26,
        27,
        28,
        51,
        29,
        52,
        30,
        53,
        30,
        54
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54
        },
        conformers {
          {
            x {
              { 83246, 10, -4 },
              { -1345, 10, -3 },
              { 21783, 10, -4 },
              { -4131, 10, -3 },
              { -24276, 10, -4 },
              { -25448, 10, -4 },
              { -36505, 10, -4 },
              { 23801, 10, -4 },
              { -45494, 10, -4 },
              { -51609, 10, -4 },
              { -36178, 10, -4 },
              { -37283, 10, -4 },
              { -23607, 10, -4 },
              { -34905, 10, -4 },
              { -13092, 10, -4 },
              { 64, 10, -4 },
              { -20624, 10, -4 },
              { -27681, 10, -4 },
              { 11074, 10, -4 },
              { -10986, 10, -4 },
              { -25098, 10, -4 },
              { -8544, 10, -4 },
              { -15463, 10, -4 },
              { 28169, 10, -4 },
              { 41441, 10, -4 },
              { 44316, 10, -4 },
              { 51029, 10, -4 },
              { 56776, 10, -4 },
              { 6349, 10, -3 },
              { 66363, 10, -4 },
              { -39249, 10, -4 },
              { -53677, 10, -4 },
              { -58967, 10, -4 },
              { -5721, 10, -3 },
              { -34231, 10, -4 },
              { -43874, 10, -4 },
              { -42667, 10, -4 },
              { -35581, 10, -4 },
              { -21621, 10, -4 },
              { -15061, 10, -4 },
              { -752, 10, -4 },
              { 2401, 10, -4 },
              { -22414, 10, -4 },
              { 8687, 10, -4 },
              { 12332, 10, -4 },
              { -5626, 10, -4 },
              { -30419, 10, -4 },
              { 29267, 10, -4 },
              { -1116, 10, -4 },
              { -13345, 10, -4 },
              { 36962, 10, -4 },
              { 49316, 10, -4 },
              { 58853, 10, -4 },
              { 70878, 10, -4 }
            },
            y {
              { 9386, 10, -4 },
              { -34455, 10, -4 },
              { -299, 10, -4 },
              { -3017, 10, -4 },
              { -25819, 10, -4 },
              { 14282, 10, -4 },
              { 15036, 10, -4 },
              { -20637, 10, -4 },
              { -20555, 10, -4 },
              { -9925, 10, -4 },
              { -10634, 10, -4 },
              { -31067, 10, -4 },
              { -18539, 10, -4 },
              { 8481, 10, -4 },
              { -28198, 10, -4 },
              { -22587, 10, -4 },
              { 25316, 10, -4 },
              { 2557, 10, -3 },
              { -26012, 10, -4 },
              { 34805, 10, -4 },
              { 35829, 10, -4 },
              { 44946, 10, -4 },
              { 45468, 10, -4 },
              { -8029, 10, -4 },
              { -3832, 10, -4 },
              { 9717, 10, -4 },
              { -1344, 10, -3 },
              { 13657, 10, -4 },
              { -9499, 10, -4 },
              { 4049, 10, -4 },
              { -15737, 10, -4 },
              { -25603, 10, -4 },
              { -14545, 10, -4 },
              { -2699, 10, -4 },
              { -4161, 10, -4 },
              { -17614, 10, -4 },
              { -35045, 10, -4 },
              { -39537, 10, -4 },
              { -26034, 10, -4 },
              { -11751, 10, -4 },
              { -11687, 10, -4 },
              { -26656, 10, -4 },
              { 11208, 10, -4 },
              { -22248, 10, -4 },
              { -36873, 10, -4 },
              { 34376, 10, -4 },
              { 3632, 10, -3 },
              { -26237, 10, -4 },
              { 52562, 10, -4 },
              { 53471, 10, -4 },
              { 1735, 10, -3 },
              { -24066, 10, -4 },
              { 24254, 10, -4 },
              { -17105, 10, -4 }
            },
            z {
              { -1266, 10, -3 },
              { 14625, 10, -4 },
              { 15976, 10, -4 },
              { -9196, 10, -4 },
              { -4102, 10, -4 },
              { -12569, 10, -4 },
              { 6698, 10, -4 },
              { 5004, 10, -4 },
              { 7809, 10, -4 },
              { -1351, 10, -4 },
              { -20659, 10, -4 },
              { 261, 10, -4 },
              { -16907, 10, -4 },
              { -458, 10, -3 },
              { 3996, 10, -4 },
              { -812, 10, -4 },
              { -6009, 10, -4 },
              { 5988, 10, -4 },
              { 9005, 10, -4 },
              { -9437, 10, -4 },
              { 15236, 10, -4 },
              { -116, 10, -4 },
              { 12007, 10, -4 },
              { 8881, 10, -4 },
              { 3691, 10, -4 },
              { 2034, 10, -4 },
              { 477, 10, -4 },
              { -2839, 10, -4 },
              { -4397, 10, -4 },
              { -6054, 10, -4 },
              { 15434, 10, -4 },
              { 13082, 10, -4 },
              { -805, 10, -3 },
              { 4712, 10, -4 },
              { -29291, 10, -4 },
              { -24201, 10, -4 },
              { -8412, 10, -4 },
              { 7005, 10, -4 },
              { -24659, 10, -4 },
              { -16943, 10, -4 },
              { -1568, 10, -4 },
              { -10711, 10, -4 },
              { -21701, 10, -4 },
              { 19025, 10, -4 },
              { 9778, 10, -4 },
              { -1885, 10, -3 },
              { 24682, 10, -4 },
              { -1449, 10, -4 },
              { -2358, 10, -4 },
              { 19051, 10, -4 },
              { 4438, 10, -4 },
              { 1911, 10, -4 },
              { -4083, 10, -4 },
              { -6793, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value sval "035BCEE600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 67488, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 50853, 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 {
                  "100830 39 18408886214245837390",
                  "10190206 1 18335427872517013740",
                  "10305334 12 18201450125367051205",
                  "10429389 16 18200611189758149486",
                  "10454371 7 18410303532000196140",
                  "10670039 82 18409727361915488422",
                  "10871710 139 18340197489254195717",
                  "11059048 146 17981887445598330576",
                  "11211813 163 18267594516433068502",
                  "11374522 363 17324920357800364988",
                  "11434127 23 18271804563108672156",
                  "12156800 1 16626915471372406577",
                  "12788726 201 18410000031539420530",
                  "13761468 95 17773331044790890232",
                  "14251757 5 18411698794574457152",
                  "14279260 333 18340478956047842294",
                  "14347329 18 18411696583067590482",
                  "14363568 33 17832712644339928147",
                  "14394314 77 18410015416745972405",
                  "14400156 266 17989479733377742901",
                  "15001296 14 18188201130273830596",
                  "151778 21 17333370095689612985",
                  "15183329 4 18410009949484492182",
                  "15297060 5 18272094867941537217",
                  "15326923 133 17913765287651048312",
                  "15575132 122 18115298978203729669",
                  "15876981 60 18264209290991458999",
                  "15968369 153 18129093606253482988",
                  "16067690 210 18412824703113653628",
                  "16992787 43 18264197025588202229",
                  "17899979 19 18260265240351997573",
                  "19611394 137 17899146180863730379",
                  "21796203 349 17902268729424480017",
                  "3610482 184 18263381247735863532",
                  "4197921 191 18259984869160652562",
                  "437795 83 18337400461013256948",
                  "4616759 239 17387129978633097418",
                  "469060 322 16370729231545631991",
                  "50677037 204 18334859429237806172",
                  "550186 7 18201436948243344350",
                  "57527585 21 17985807269292041941",
                  "6036956 94 18119243965927133693",
                  "6608658 132 18341878723515465391",
                  "6700243 42 17697356088877632566",
                  "9980921 221 18265357083300832628"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 58668, 10, -2 },
                  { 1586, 10, -2 },
                  { 573, 10, -2 },
                  { 143, 10, -2 },
                  { 3677, 10, -2 },
                  { 511, 10, -2 },
                  { -23, 10, -2 },
                  { -104, 10, -2 },
                  { -484, 10, -2 },
                  { -737, 10, -2 },
                  { 164, 10, -2 },
                  { -74, 10, -2 },
                  { 3, 10, -2 },
                  { -139, 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 { 1244771, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3327, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.01.18"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              43,
              82,
              17,
              50,
              94,
              40,
              92,
              9,
              55,
              96,
              32,
              64,
              51,
              83,
              54,
              120,
              95,
              4,
              29,
              8,
              69,
              14,
              66,
              19,
              121,
              73,
              87,
              62,
              124,
              107,
              103,
              34,
              15,
              12,
              122,
              81,
              65,
              90,
              37,
              63,
              97,
              93,
              30,
              102,
              115,
              26,
              7,
              106,
              10,
              80,
              2,
              114,
              25,
              3,
              86,
              57,
              67,
              78,
              104,
              6,
              70,
              118,
              113,
              27,
              38,
              61,
              84,
              101,
              41,
              36,
              56,
              5,
              72,
              68,
              108,
              91,
              74,
              20,
              35,
              22,
              76,
              24,
              112,
              47,
              123,
              116,
              11,
              89,
              45,
              59,
              53,
              42,
              52,
              31,
              117,
              119,
              23,
              99,
              16,
              77,
              21,
              46,
              39,
              58,
              100,
              125,
              48,
              98,
              33,
              44,
              75,
              109,
              18,
              13,
              88,
              105,
              28,
              79,
              49,
              60,
              110,
              85,
              111,
              71
            }
          }
        }
      }
    },
    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 -0.11",
          "10 0.37",
          "11 0.37",
          "12 0.3",
          "13 0.3",
          "14 0.27",
          "15 0.57",
          "16 0.06",
          "17 -0.15",
          "18 0.23",
          "19 0.3",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.54",
          "25 0.09",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 0.11",
          "4 -0.82",
          "43 0.27",
          "46 0.15",
          "47 0.15",
          "48 0.37",
          "49 0.15",
          "5 -0.66",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "6 0.03",
          "7 -0.57",
          "8 -0.73"
        }
      },
      {
        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 1 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 6 donor",
          "1 8 donor",
          "4 4 6 7 14 cation",
          "5 6 7 14 17 18 rings",
          "6 17 18 20 21 22 23 rings",
          "6 25 26 27 28 29 30 rings",
          "7 4 5 9 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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 2
    }
  }
}