PC-Compounds ::= {
  {
    id {
      id cid 1851137
    },
    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,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72
      },
      element {
        cl,
        o,
        o,
        o,
        o,
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        25,
        25,
        26,
        27,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        33,
        33,
        34,
        34,
        34,
        36,
        36,
        36,
        37,
        37,
        37,
        38,
        38,
        38,
        39,
        39,
        39
      },
      aid2 {
        24,
        26,
        36,
        28,
        34,
        32,
        38,
        35,
        39,
        10,
        11,
        14,
        12,
        13,
        15,
        14,
        21,
        19,
        21,
        12,
        40,
        41,
        13,
        42,
        43,
        44,
        45,
        46,
        47,
        16,
        17,
        18,
        19,
        20,
        22,
        23,
        24,
        48,
        25,
        26,
        49,
        29,
        27,
        50,
        51,
        52,
        53,
        27,
        28,
        54,
        28,
        55,
        30,
        31,
        32,
        56,
        33,
        57,
        35,
        35,
        58,
        37,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        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,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72
        },
        conformers {
          {
            x {
              { -7142, 10, -3 },
              { 50493, 10, -4 },
              { 64551, 10, -4 },
              { -28459, 10, -4 },
              { -1482, 10, -3 },
              { 2383, 10, -4 },
              { -25088, 10, -4 },
              { 3335, 10, -4 },
              { 24344, 10, -4 },
              { -5162, 10, -4 },
              { -243, 10, -3 },
              { -19839, 10, -4 },
              { -17013, 10, -4 },
              { 995, 10, -3 },
              { -38963, 10, -4 },
              { 2366, 10, -3 },
              { -45059, 10, -4 },
              { -47517, 10, -4 },
              { 3064, 10, -3 },
              { 30348, 10, -4 },
              { 11038, 10, -4 },
              { -58902, 10, -4 },
              { -36572, 10, -4 },
              { -6136, 10, -3 },
              { 44378, 10, -4 },
              { 44081, 10, -4 },
              { -67053, 10, -4 },
              { 51101, 10, -4 },
              { 4361, 10, -4 },
              { -8986, 10, -4 },
              { 11175, 10, -4 },
              { -15455, 10, -4 },
              { 4705, 10, -4 },
              { 72725, 10, -4 },
              { -8609, 10, -4 },
              { 55592, 10, -4 },
              { 86267, 10, -4 },
              { -38429, 10, -4 },
              { -13992, 10, -4 },
              { -4409, 10, -4 },
              { -1034, 10, -4 },
              { 3695, 10, -4 },
              { -1657, 10, -4 },
              { -20833, 10, -4 },
              { -25619, 10, -4 },
              { -20836, 10, -4 },
              { -17708, 10, -4 },
              { -43161, 10, -4 },
              { 25068, 10, -4 },
              { -63498, 10, -4 },
              { -30742, 10, -4 },
              { -29763, 10, -4 },
              { -42621, 10, -4 },
              { 49949, 10, -4 },
              { -77822, 10, -4 },
              { -14515, 10, -4 },
              { 21525, 10, -4 },
              { 10087, 10, -4 },
              { 73896, 10, -4 },
              { 68165, 10, -4 },
              { 47381, 10, -4 },
              { 60943, 10, -4 },
              { 62559, 10, -4 },
              { 8524, 10, -3 },
              { 91032, 10, -4 },
              { 92844, 10, -4 },
              { -48247, 10, -4 },
              { -37444, 10, -4 },
              { -37705, 10, -4 },
              { -18538, 10, -4 },
              { -3563, 10, -4 },
              { -19477, 10, -4 }
            },
            y {
              { 1955, 10, -4 },
              { 33016, 10, -4 },
              { 9242, 10, -4 },
              { -42532, 10, -4 },
              { -64946, 10, -4 },
              { 18792, 10, -4 },
              { 24238, 10, -4 },
              { -4468, 10, -4 },
              { -15647, 10, -4 },
              { 21187, 10, -4 },
              { 26692, 10, -4 },
              { 17446, 10, -4 },
              { 23097, 10, -4 },
              { 724, 10, -3 },
              { 2581, 10, -3 },
              { 8307, 10, -4 },
              { 38557, 10, -4 },
              { 14537, 10, -4 },
              { -3781, 10, -4 },
              { 20656, 10, -4 },
              { -15347, 10, -4 },
              { 39938, 10, -4 },
              { 50853, 10, -4 },
              { 15917, 10, -4 },
              { -3118, 10, -4 },
              { 21024, 10, -4 },
              { 28619, 10, -4 },
              { 9122, 10, -4 },
              { -28087, 10, -4 },
              { -29242, 10, -4 },
              { -39399, 10, -4 },
              { -41587, 10, -4 },
              { -51744, 10, -4 },
              { 2563, 10, -4 },
              { -52839, 10, -4 },
              { 38305, 10, -4 },
              { 9311, 10, -4 },
              { -40439, 10, -4 },
              { -73251, 10, -4 },
              { 31807, 10, -4 },
              { 15479, 10, -4 },
              { 25022, 10, -4 },
              { 37355, 10, -4 },
              { 6591, 10, -4 },
              { 20331, 10, -4 },
              { 29783, 10, -4 },
              { 12831, 10, -4 },
              { 4574, 10, -4 },
              { 30078, 10, -4 },
              { 49758, 10, -4 },
              { 5154, 10, -3 },
              { 50807, 10, -4 },
              { 59953, 10, -4 },
              { -1238, 10, -3 },
              { 29846, 10, -4 },
              { -20635, 10, -4 },
              { -38867, 10, -4 },
              { -60462, 10, -4 },
              { -7908, 10, -4 },
              { 2906, 10, -4 },
              { 40575, 10, -4 },
              { 47573, 10, -4 },
              { 31285, 10, -4 },
              { 19842, 10, -4 },
              { 9108, 10, -4 },
              { 4361, 10, -4 },
              { -41641, 10, -4 },
              { -47799, 10, -4 },
              { -30301, 10, -4 },
              { -68297, 10, -4 },
              { -75773, 10, -4 },
              { -82492, 10, -4 }
            },
            z {
              { -1081, 10, -4 },
              { -4029, 10, -4 },
              { -7122, 10, -4 },
              { -6109, 10, -4 },
              { 3047, 10, -4 },
              { 325, 10, -3 },
              { 1252, 10, -4 },
              { 2283, 10, -4 },
              { -1501, 10, -4 },
              { 15582, 10, -4 },
              { -8086, 10, -4 },
              { 13236, 10, -4 },
              { -10999, 10, -4 },
              { 1627, 10, -4 },
              { 218, 10, -4 },
              { -547, 10, -4 },
              { -725, 10, -4 },
              { 77, 10, -4 },
              { -2098, 10, -4 },
              { -1192, 10, -4 },
              { 661, 10, -4 },
              { -175, 10, -3 },
              { -631, 10, -4 },
              { -945, 10, -4 },
              { -4292, 10, -4 },
              { -3395, 10, -4 },
              { -186, 10, -3 },
              { -4947, 10, -4 },
              { 1264, 10, -4 },
              { -2745, 10, -4 },
              { 5863, 10, -4 },
              { -2165, 10, -4 },
              { 6445, 10, -4 },
              { 2469, 10, -4 },
              { 2432, 10, -4 },
              { 8201, 10, -4 },
              { 2957, 10, -4 },
              { 3872, 10, -4 },
              { -8519, 10, -4 },
              { 18232, 10, -4 },
              { 23984, 10, -4 },
              { -17023, 10, -4 },
              { -5615, 10, -4 },
              { 12011, 10, -4 },
              { 22102, 10, -4 },
              { -188, 10, -2 },
              { -14806, 10, -4 },
              { 719, 10, -4 },
              { 5, 10, -3 },
              { -2484, 10, -4 },
              { -9869, 10, -4 },
              { 7947, 10, -4 },
              { 156, 10, -4 },
              { -561, 10, -3 },
              { -2665, 10, -4 },
              { -6458, 10, -4 },
              { 9158, 10, -4 },
              { 10063, 10, -4 },
              { -525, 10, -4 },
              { 12443, 10, -4 },
              { 15073, 10, -4 },
              { 5958, 10, -4 },
              { 12882, 10, -4 },
              { 5772, 10, -4 },
              { -6899, 10, -4 },
              { 10157, 10, -4 },
              { -788, 10, -4 },
              { 11914, 10, -4 },
              { 794, 10, -3 },
              { -17156, 10, -4 },
              { -10689, 10, -4 },
              { -6501, 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 "001C3F0100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1863105, 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 { 61085, 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 {
                  "10050765 1 18266460005186018436",
                  "10462674 296 17548980409419399867",
                  "11062273 19 17687743840489029076",
                  "11135926 11 18336542699766682525",
                  "11136131 41 18116709617278765427",
                  "11227688 84 17115535946947814158",
                  "11719270 70 18265608780467549744",
                  "11991303 11 18261403273266729054",
                  "13540713 4 18057893640323664796",
                  "13590594 115 17831869314553207739",
                  "1361 2 18336549309246506101",
                  "13692114 37 18342448271034018238",
                  "13835254 42 17833831956215305196",
                  "14190465 44 18270108145864438560",
                  "14790565 3 18410293584133004877",
                  "15200665 1 18410293652752209802",
                  "15276724 80 18125448763618914004",
                  "15320467 1 18266178508465010679",
                  "15347591 1 18266458901616910568",
                  "15400415 2 18410575046536907421",
                  "15927050 60 18340202999028018823",
                  "16993438 75 18261964050125324587",
                  "18365409 1 18265057006087591845",
                  "19311894 1 17978227485181072203",
                  "19315958 150 18047757001988203741",
                  "19319366 153 18270670949113218781",
                  "20028762 73 18126845989094424606",
                  "21133410 52 17979618049262481383",
                  "21133410 58 17326885181342603357",
                  "21133410 62 18189595281950339783",
                  "21779490 112 18338537311899625806",
                  "21792964 463 17317059257498634500",
                  "23516275 137 16916243073965581487",
                  "23559900 14 17400636031455331905",
                  "23576562 1 18117295825165936180",
                  "24180151 214 17988084366104580080",
                  "3103668 31 18265339593434899583",
                  "4017518 198 18338526227412064486",
                  "4073 2 18263934233307837025",
                  "4403749 210 18408040714793874408",
                  "4461854 278 18265352736635985067",
                  "463206 1 17038958240061099499",
                  "5309563 4 16969140333422725611",
                  "6058803 2 17266102000003853905",
                  "6695519 79 18270135551639110161",
                  "9658208 31 18342171202789277176"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 76107, 10, -2 },
                  { 1652, 10, -2 },
                  { 1031, 10, -2 },
                  { 88, 10, -2 },
                  { 934, 10, -2 },
                  { 2179, 10, -2 },
                  { -11, 10, -2 },
                  { -2271, 10, -2 },
                  { 74, 10, -2 },
                  { -867, 10, -2 },
                  { 29, 10, -2 },
                  { 2, 10, -2 },
                  { -14, 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 { 164227, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4218, 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,
              55,
              45,
              24,
              33,
              50,
              43,
              3,
              38,
              49,
              35,
              7,
              41,
              12,
              29,
              4,
              40,
              47,
              2,
              53,
              52,
              21,
              44,
              39,
              6,
              54,
              25,
              15,
              57,
              42,
              17,
              30,
              36,
              48,
              37,
              27,
              20,
              32,
              28,
              23,
              34,
              46,
              51,
              31,
              26,
              14,
              56,
              22,
              19,
              5,
              9,
              18,
              13,
              11,
              16,
              10,
              8
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "44",
          "1 -0.18",
          "10 0.37",
          "11 0.37",
          "12 0.37",
          "13 0.37",
          "14 0.41",
          "15 0.1",
          "17 -0.14",
          "18 -0.15",
          "19 0.31",
          "2 -0.36",
          "20 -0.15",
          "21 0.62",
          "22 -0.15",
          "23 0.14",
          "24 0.18",
          "25 -0.15",
          "26 0.08",
          "27 -0.15",
          "28 0.08",
          "3 -0.36",
          "30 -0.15",
          "31 -0.15",
          "32 0.08",
          "33 -0.15",
          "34 0.28",
          "35 0.08",
          "36 0.28",
          "38 0.28",
          "39 0.28",
          "4 -0.36",
          "48 0.15",
          "49 0.15",
          "5 -0.36",
          "50 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "6 -0.84",
          "7 -0.84",
          "8 -0.62",
          "9 -0.62"
        }
      },
      {
        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 { 92, 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 {
          "12",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 7 cation",
          "3 6 8 14 cation",
          "3 8 9 21 cation",
          "6 15 17 18 22 24 27 rings",
          "6 16 19 20 25 26 28 rings",
          "6 29 30 31 32 33 35 rings",
          "6 6 7 10 11 12 13 rings",
          "6 8 9 14 16 19 21 rings"
        }
      }
    },
    count {
      heavy-atom 39,
      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 1
    }
  }
}