PC-Compounds ::= {
  {
    id {
      id cid 58785228
    },
    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
      },
      element {
        cl,
        o,
        o,
        o,
        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,
        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,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        30,
        30
      },
      aid2 {
        2,
        27,
        25,
        31,
        63,
        25,
        26,
        59,
        7,
        9,
        12,
        13,
        8,
        32,
        33,
        10,
        34,
        35,
        11,
        14,
        11,
        36,
        37,
        15,
        38,
        39,
        40,
        41,
        42,
        43,
        16,
        44,
        45,
        46,
        47,
        17,
        48,
        18,
        19,
        49,
        50,
        51,
        20,
        52,
        21,
        53,
        22,
        54,
        23,
        24,
        25,
        55,
        56,
        57,
        58,
        27,
        28,
        29,
        30,
        60,
        31,
        61,
        31,
        62
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 14,
        ltop 9,
        lbottom 44,
        right 16,
        rtop 48,
        rbottom 17,
        parity opposite,
        type planar
      },
      planar {
        left 17,
        ltop 16,
        lbottom 18,
        right 19,
        rtop 52,
        rbottom 20,
        parity opposite,
        type planar
      },
      planar {
        left 20,
        ltop 19,
        lbottom 53,
        right 21,
        rtop 54,
        rbottom 22,
        parity opposite,
        type planar
      },
      planar {
        left 22,
        ltop 21,
        lbottom 24,
        right 23,
        rtop 55,
        rbottom 25,
        parity opposite,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { -49412, 10, -4 },
              { -54352, 10, -4 },
              { -46942, 10, -4 },
              { -10014, 10, -3 },
              { -46232, 10, -4 },
              { 74057, 10, -4 },
              { 89232, 10, -4 },
              { 93398, 10, -4 },
              { 65557, 10, -4 },
              { 85847, 10, -4 },
              { 71059, 10, -4 },
              { 71458, 10, -4 },
              { 70743, 10, -4 },
              { 51246, 10, -4 },
              { 63613, 10, -4 },
              { 4204, 10, -3 },
              { 27516, 10, -4 },
              { 22241, 10, -4 },
              { 18641, 10, -4 },
              { 4159, 10, -4 },
              { -3638, 10, -4 },
              { -18201, 10, -4 },
              { -26059, 10, -4 },
              { -24301, 10, -4 },
              { -4097, 10, -3 },
              { -59906, 10, -4 },
              { -63698, 10, -4 },
              { -69635, 10, -4 },
              { -77219, 10, -4 },
              { -83155, 10, -4 },
              { -86948, 10, -4 },
              { 91781, 10, -4 },
              { 95172, 10, -4 },
              { 104181, 10, -4 },
              { 91513, 10, -4 },
              { 90371, 10, -4 },
              { 87202, 10, -4 },
              { 7789, 10, -3 },
              { 61083, 10, -4 },
              { 73314, 10, -4 },
              { 77948, 10, -4 },
              { 71084, 10, -4 },
              { 60854, 10, -4 },
              { 48167, 10, -4 },
              { 69911, 10, -4 },
              { 54569, 10, -4 },
              { 61181, 10, -4 },
              { 45139, 10, -4 },
              { 25873, 10, -4 },
              { 1142, 10, -3 },
              { 25806, 10, -4 },
              { 22668, 10, -4 },
              { -715, 10, -4 },
              { 902, 10, -4 },
              { -21638, 10, -4 },
              { -2382, 10, -3 },
              { -3472, 10, -3 },
              { -18845, 10, -4 },
              { -39708, 10, -4 },
              { -67543, 10, -4 },
              { -80123, 10, -4 },
              { -90699, 10, -4 },
              { -100937, 10, -4 }
            },
            y {
              { 30098, 10, -4 },
              { 2503, 10, -3 },
              { -25465, 10, -4 },
              { 11882, 10, -4 },
              { -1958, 10, -4 },
              { 15242, 10, -4 },
              { 12835, 10, -4 },
              { -133, 10, -3 },
              { 3505, 10, -4 },
              { -11296, 10, -4 },
              { -8372, 10, -4 },
              { 16954, 10, -4 },
              { 28595, 10, -4 },
              { 5942, 10, -4 },
              { -20147, 10, -4 },
              { -3217, 10, -4 },
              { -152, 10, -3 },
              { 11727, 10, -4 },
              { -11059, 10, -4 },
              { -10378, 10, -4 },
              { -20629, 10, -4 },
              { -20443, 10, -4 },
              { -14897, 10, -4 },
              { -26986, 10, -4 },
              { -14772, 10, -4 },
              { 1682, 10, -4 },
              { 15106, 10, -4 },
              { -8314, 10, -4 },
              { 18534, 10, -4 },
              { -4886, 10, -4 },
              { 8538, 10, -4 },
              { 1469, 10, -3 },
              { 19945, 10, -4 },
              { -2564, 10, -4 },
              { -3368, 10, -4 },
              { -11525, 10, -4 },
              { -21283, 10, -4 },
              { 24739, 10, -4 },
              { 19893, 10, -4 },
              { 7684, 10, -4 },
              { 36385, 10, -4 },
              { 27508, 10, -4 },
              { 32427, 10, -4 },
              { 15553, 10, -4 },
              { -25217, 10, -4 },
              { -17336, 10, -4 },
              { -27446, 10, -4 },
              { -12724, 10, -4 },
              { 19855, 10, -4 },
              { 12871, 10, -4 },
              { 13549, 10, -4 },
              { -20565, 10, -4 },
              { -1281, 10, -4 },
              { -29864, 10, -4 },
              { -9805, 10, -4 },
              { -3789, 10, -3 },
              { -24171, 10, -4 },
              { -24119, 10, -4 },
              { 5857, 10, -4 },
              { -18913, 10, -4 },
              { 29013, 10, -4 },
              { -12708, 10, -4 },
              { 21576, 10, -4 }
            },
            z {
              { -12506, 10, -4 },
              { 2736, 10, -4 },
              { 226, 10, -3 },
              { 2183, 10, -4 },
              { 2808, 10, -4 },
              { -2471, 10, -4 },
              { -188, 10, -4 },
              { -3719, 10, -4 },
              { 2942, 10, -4 },
              { 4945, 10, -4 },
              { 6512, 10, -4 },
              { -17615, 10, -4 },
              { 463, 10, -3 },
              { 3716, 10, -4 },
              { 12373, 10, -4 },
              { 296, 10, -4 },
              { 852, 10, -4 },
              { 5862, 10, -4 },
              { -2706, 10, -4 },
              { -2524, 10, -4 },
              { -6339, 10, -4 },
              { -6399, 10, -4 },
              { 3031, 10, -4 },
              { -18511, 10, -4 },
              { 2854, 10, -4 },
              { 265, 10, -3 },
              { 2622, 10, -4 },
              { 2522, 10, -4 },
              { 2469, 10, -4 },
              { 2371, 10, -4 },
              { 2344, 10, -4 },
              { 10341, 10, -4 },
              { -607, 10, -3 },
              { -2178, 10, -4 },
              { -14321, 10, -4 },
              { 14944, 10, -4 },
              { 608, 10, -4 },
              { -21876, 10, -4 },
              { -19594, 10, -4 },
              { -23148, 10, -4 },
              { 1853, 10, -4 },
              { 15533, 10, -4 },
              { 1888, 10, -4 },
              { 7663, 10, -4 },
              { 19787, 10, -4 },
              { 17826, 10, -4 },
              { 459, 10, -3 },
              { -3985, 10, -4 },
              { -543, 10, -4 },
              { 6255, 10, -4 },
              { 16071, 10, -4 },
              { -6222, 10, -4 },
              { 741, 10, -4 },
              { -9886, 10, -4 },
              { 11565, 10, -4 },
              { -17572, 10, -4 },
              { -20279, 10, -4 },
              { -27583, 10, -4 },
              { 2965, 10, -4 },
              { 2572, 10, -4 },
              { 2457, 10, -4 },
              { 228, 10, -3 },
              { 2183, 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 "0380FDCC00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 956558, 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 { 40596, 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 18334296461687127851",
                  "100830 39 18409446964680585737",
                  "10369192 42 18059855052770450909",
                  "10580692 12 18410575059758769794",
                  "10625338 131 18340481175569969296",
                  "10625338 86 17530958078025571533",
                  "11181472 205 18342462504529458442",
                  "12664476 115 18342453738833724537",
                  "13248334 5 18054232020983745335",
                  "13726171 33 18193840337331185537",
                  "14428016 86 18272937107197688187",
                  "15183329 4 17847066605790761890",
                  "15461852 350 17703787067969005615",
                  "15604295 49 18200025291668384520",
                  "1577012 14 18341045298091614334",
                  "15840311 113 18334298656827002886",
                  "15890870 6 18343300354238953043",
                  "16758388 162 18409439268494389136",
                  "16989713 51 17201911747345417463",
                  "19302320 297 18336271214145261581",
                  "20105231 36 14345792730499075930",
                  "306946 40 16701729541514635288",
                  "4073 2 18113904896023028714",
                  "636775 72 18411140196209572361",
                  "9962374 69 13623820483198477867"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 61725, 10, -2 },
                  { 3738, 10, -2 },
                  { 304, 10, -2 },
                  { 104, 10, -2 },
                  { 22, 10, -2 },
                  { 69, 10, -2 },
                  { -39, 10, -2 },
                  { 1686, 10, -2 },
                  { 395, 10, -2 },
                  { -184, 10, -2 },
                  { -66, 10, -2 },
                  { 62, 10, -2 },
                  { -11, 10, -2 },
                  { -123, 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 { 1268566, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3567, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              25,
              36,
              49,
              57,
              8,
              45,
              32,
              11,
              26,
              56,
              58,
              38,
              35,
              29,
              37,
              67,
              6,
              53,
              12,
              51,
              55,
              10,
              34,
              43,
              62,
              30,
              63,
              42,
              17,
              65,
              59,
              46,
              3,
              23,
              9,
              47,
              16,
              64,
              31,
              54,
              14,
              13,
              41,
              39,
              4,
              33,
              52,
              7,
              5,
              22,
              40,
              50,
              27,
              21,
              44,
              20,
              19,
              18,
              48,
              66,
              61,
              2,
              28,
              15,
              24,
              60
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "38",
          "1 -0.06",
          "10 0.14",
          "11 -0.28",
          "14 -0.15",
          "15 0.14",
          "16 -0.15",
          "17 -0.14",
          "18 0.14",
          "19 -0.15",
          "2 -0.02",
          "20 -0.15",
          "21 -0.15",
          "22 -0.14",
          "23 -0.14",
          "24 0.14",
          "25 0.62",
          "26 0.12",
          "27 0.08",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 0.08",
          "4 -0.53",
          "44 0.15",
          "48 0.15",
          "5 -0.55",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "59 0.37",
          "6 0.14",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.45",
          "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 { 88, 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 {
          "8",
          "1 18 hydrophobe",
          "1 24 hydrophobe",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 donor",
          "3 6 12 13 hydrophobe",
          "6 26 27 28 29 30 31 rings",
          "6 6 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 4,
      bond-chiral-def 4,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 6
    }
  }
}