PC-Compounds ::= {
  {
    id {
      id cid 647595
    },
    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
      },
      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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        14,
        14,
        15,
        15,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        23,
        24,
        25,
        25,
        25,
        26,
        27,
        27,
        28,
        28,
        29
      },
      aid2 {
        11,
        12,
        26,
        29,
        9,
        10,
        13,
        13,
        16,
        13,
        22,
        16,
        17,
        47,
        16,
        22,
        22,
        25,
        50,
        11,
        30,
        31,
        12,
        32,
        33,
        34,
        35,
        36,
        37,
        15,
        18,
        19,
        38,
        20,
        21,
        23,
        24,
        39,
        40,
        41,
        42,
        43,
        44,
        23,
        45,
        24,
        46,
        48,
        49,
        26,
        51,
        52,
        27,
        28,
        53,
        29,
        54,
        55
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -70507, 10, -4 },
              { 21546, 10, -4 },
              { -43474, 10, -4 },
              { -20797, 10, -4 },
              { -26854, 10, -4 },
              { 1884, 10, -4 },
              { -3728, 10, -4 },
              { -9955, 10, -4 },
              { -53759, 10, -4 },
              { -47149, 10, -4 },
              { -67126, 10, -4 },
              { -60865, 10, -4 },
              { -29947, 10, -4 },
              { 58734, 10, -4 },
              { 43837, 10, -4 },
              { -8028, 10, -4 },
              { 15942, 10, -4 },
              { 64442, 10, -4 },
              { 64173, 10, -4 },
              { 3744, 10, -3 },
              { 36304, 10, -4 },
              { -13693, 10, -4 },
              { 23507, 10, -4 },
              { 22372, 10, -4 },
              { 3673, 10, -4 },
              { 10508, 10, -4 },
              { 7641, 10, -4 },
              { 17835, 10, -4 },
              { 26042, 10, -4 },
              { -51241, 10, -4 },
              { -54594, 10, -4 },
              { -47372, 10, -4 },
              { -39992, 10, -4 },
              { -66911, 10, -4 },
              { -75048, 10, -4 },
              { -64153, 10, -4 },
              { -60611, 10, -4 },
              { 62764, 10, -4 },
              { 61586, 10, -4 },
              { 75384, 10, -4 },
              { 60839, 10, -4 },
              { 60376, 10, -4 },
              { 75113, 10, -4 },
              { 61318, 10, -4 },
              { 43156, 10, -4 },
              { 4108, 10, -3 },
              { -1948, 10, -4 },
              { 18645, 10, -4 },
              { 16921, 10, -4 },
              { -1743, 10, -3 },
              { 3859, 10, -4 },
              { 9483, 10, -4 },
              { -636, 10, -4 },
              { 19049, 10, -4 },
              { 35002, 10, -4 }
            },
            y {
              { -11666, 10, -4 },
              { 25928, 10, -4 },
              { -6473, 10, -4 },
              { -12811, 10, -4 },
              { 9128, 10, -4 },
              { -18622, 10, -4 },
              { 2892, 10, -4 },
              { 24253, 10, -4 },
              { 3492, 10, -4 },
              { -16145, 10, -4 },
              { -3462, 10, -4 },
              { -22054, 10, -4 },
              { -3284, 10, -4 },
              { -17344, 10, -4 },
              { -17678, 10, -4 },
              { -9048, 10, -4 },
              { -18302, 10, -4 },
              { -3334, 10, -4 },
              { -22504, 10, -4 },
              { -25673, 10, -4 },
              { -9993, 10, -4 },
              { 11472, 10, -4 },
              { -25984, 10, -4 },
              { -10306, 10, -4 },
              { 28158, 10, -4 },
              { 3282, 10, -3 },
              { 42747, 10, -4 },
              { 42093, 10, -4 },
              { 317, 10, -2 },
              { 9159, 10, -4 },
              { 10525, 10, -4 },
              { -10962, 10, -4 },
              { -24409, 10, -4 },
              { -9598, 10, -4 },
              { 3992, 10, -4 },
              { -28362, 10, -4 },
              { -28304, 10, -4 },
              { -24013, 10, -4 },
              { 393, 10, -3 },
              { -3652, 10, -4 },
              { 403, 10, -4 },
              { -32558, 10, -4 },
              { -23021, 10, -4 },
              { -16001, 10, -4 },
              { -3172, 10, -3 },
              { -3761, 10, -4 },
              { -26872, 10, -4 },
              { -32252, 10, -4 },
              { -4518, 10, -4 },
              { 30834, 10, -4 },
              { 36574, 10, -4 },
              { 20227, 10, -4 },
              { 49677, 10, -4 },
              { 48404, 10, -4 },
              { 27371, 10, -4 }
            },
            z {
              { -5247, 10, -4 },
              { -1596, 10, -4 },
              { 426, 10, -4 },
              { -1082, 10, -4 },
              { 6517, 10, -4 },
              { -2381, 10, -4 },
              { 5066, 10, -4 },
              { 12468, 10, -4 },
              { 3605, 10, -4 },
              { -10007, 10, -4 },
              { 5931, 10, -4 },
              { -695, 10, -3 },
              { 2003, 10, -4 },
              { 38, 10, -4 },
              { -596, 10, -4 },
              { 681, 10, -4 },
              { -1788, 10, -4 },
              { -2874, 10, -4 },
              { 13495, 10, -4 },
              { -10066, 10, -4 },
              { 828, 10, -3 },
              { 7788, 10, -4 },
              { -10661, 10, -4 },
              { 7684, 10, -4 },
              { 1431, 10, -3 },
              { 1738, 10, -4 },
              { -697, 10, -3 },
              { -16765, 10, -4 },
              { -13047, 10, -4 },
              { 12644, 10, -4 },
              { -477, 10, -3 },
              { -19672, 10, -4 },
              { -10734, 10, -4 },
              { 1502, 10, -3 },
              { 7154, 10, -4 },
              { -1527, 10, -3 },
              { 2059, 10, -4 },
              { -7707, 10, -4 },
              { 4811, 10, -4 },
              { -3263, 10, -4 },
              { -12524, 10, -4 },
              { 15627, 10, -4 },
              { 13267, 10, -4 },
              { 21833, 10, -4 },
              { -17057, 10, -4 },
              { 1579, 10, -3 },
              { -6897, 10, -4 },
              { -18095, 10, -4 },
              { 15064, 10, -4 },
              { 14334, 10, -4 },
              { 21353, 10, -4 },
              { 19178, 10, -4 },
              { -6542, 10, -4 },
              { -2545, 10, -3 },
              { -17253, 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 "0009E1AB00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 859655, 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 { 61022, 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 {
                  "10670039 82 18195826085468981894",
                  "10688039 33 18263362504361394050",
                  "1100329 8 18339080496466628835",
                  "11045515 52 18264209119208129285",
                  "11445158 3 18411695526294652775",
                  "11578080 2 16952275315221144691",
                  "11595378 159 18118111478067395322",
                  "11963148 33 17618499222482305395",
                  "12166972 35 18040718048040375062",
                  "12516196 113 18409730629763647638",
                  "12623949 98 17274551897355745758",
                  "140371 6 18342470213848327947",
                  "14068700 675 18343021077663434696",
                  "14400156 266 18058183755730096421",
                  "14931854 50 18122654857413083244",
                  "15439362 3 18117558646091902988",
                  "15775530 1 17827654856503554563",
                  "15927050 60 17624970926141356188",
                  "15961568 22 18338806624583514364",
                  "167882 2 18263931118722979877",
                  "1813 80 18410572847164589355",
                  "18336668 15 18335423439140469828",
                  "18393751 57 18128515190318177066",
                  "18681886 176 18411975883973483418",
                  "19026451 147 18408327687787036190",
                  "20612939 158 18410009983869993695",
                  "20771845 171 17898572236035662525",
                  "21344244 246 18265614475282837284",
                  "23559900 14 18339917233874370955",
                  "24771293 8 18343866606637220336",
                  "24771750 20 18118980327553139693",
                  "249057 3 18339641145319405533",
                  "25019877 29 17275098423644202174",
                  "25147074 1 18201455687613008985",
                  "3178227 256 18336839640888990875",
                  "4015057 19 18335140946952706019",
                  "4280585 95 18336539426283522043",
                  "469060 322 18192439576005463352",
                  "513532 50 17916597556457269260",
                  "67856867 119 18341332296807152743",
                  "9962374 69 18271236236336470767"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 55518, 10, -2 },
                  { 1525, 10, -2 },
                  { 503, 10, -2 },
                  { 122, 10, -2 },
                  { 1201, 10, -2 },
                  { 707, 10, -2 },
                  { 5, 10, -2 },
                  { -1476, 10, -2 },
                  { -9, 10, -2 },
                  { -45, 10, -1 },
                  { 177, 10, -2 },
                  { -58, 10, -2 },
                  { 53, 10, -2 },
                  { -195, 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 { 1185396, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3034, 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,
              56,
              51,
              26,
              39,
              15,
              34,
              45,
              20,
              54,
              27,
              13,
              60,
              59,
              35,
              48,
              58,
              23,
              31,
              52,
              41,
              40,
              30,
              32,
              18,
              43,
              29,
              8,
              19,
              36,
              37,
              57,
              10,
              22,
              28,
              17,
              5,
              24,
              46,
              33,
              9,
              25,
              49,
              55,
              50,
              7,
              16,
              11,
              44,
              42,
              6,
              47,
              53,
              38,
              4,
              14,
              3,
              2,
              12,
              21
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "36",
          "1 -0.56",
          "10 0.37",
          "11 0.28",
          "12 0.28",
          "13 0.72",
          "14 0.14",
          "15 -0.14",
          "16 0.72",
          "17 0.1",
          "2 -0.28",
          "20 -0.15",
          "21 -0.15",
          "22 0.72",
          "23 -0.15",
          "24 -0.15",
          "25 0.55",
          "26 -0.04",
          "27 -0.15",
          "28 -0.15",
          "29 -0.01",
          "3 -0.84",
          "4 -0.62",
          "45 0.15",
          "46 0.15",
          "47 0.4",
          "48 0.15",
          "49 0.15",
          "5 -0.62",
          "50 0.4",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "6 -0.6",
          "7 -0.62",
          "8 -0.87",
          "9 0.37"
        }
      },
      {
        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 { 82, 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 1 acceptor",
          "1 2 acceptor",
          "1 6 donor",
          "1 8 donor",
          "3 14 18 19 hydrophobe",
          "4 3 4 5 13 cation",
          "4 4 6 7 16 cation",
          "4 5 7 8 22 cation",
          "5 2 26 27 28 29 rings",
          "6 1 3 9 10 11 12 rings",
          "6 15 17 20 21 23 24 rings",
          "6 4 5 7 13 16 22 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      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 9
    }
  }
}