PC-Compounds ::= {
  {
    id {
      id cid 55439071
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        25
      },
      aid2 {
        11,
        20,
        14,
        17,
        14,
        18,
        24,
        7,
        8,
        10,
        8,
        9,
        9,
        12,
        11,
        13,
        14,
        26,
        27,
        28,
        29,
        15,
        30,
        16,
        31,
        16,
        32,
        33,
        18,
        19,
        21,
        22,
        34,
        36,
        37,
        38,
        23,
        35,
        23,
        39,
        40,
        25,
        41,
        42,
        43,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          44,
          45
        },
        conformers {
          {
            x {
              { -26984, 10, -4 },
              { 17592, 10, -4 },
              { 6846, 10, -4 },
              { 30852, 10, -4 },
              { -18041, 10, -4 },
              { -34836, 10, -4 },
              { -25787, 10, -4 },
              { -23855, 10, -4 },
              { -36205, 10, -4 },
              { -5904, 10, -4 },
              { -18074, 10, -4 },
              { -2461, 10, -3 },
              { -46128, 10, -4 },
              { 6571, 10, -4 },
              { -34574, 10, -4 },
              { -45151, 10, -4 },
              { 29759, 10, -4 },
              { 36265, 10, -4 },
              { 35405, 10, -4 },
              { -16934, 10, -4 },
              { 48417, 10, -4 },
              { 47558, 10, -4 },
              { 54064, 10, -4 },
              { 27821, 10, -4 },
              { 15932, 10, -4 },
              { -6399, 10, -4 },
              { -5463, 10, -4 },
              { -18753, 10, -4 },
              { -749, 10, -3 },
              { -16421, 10, -4 },
              { -54385, 10, -4 },
              { -34063, 10, -4 },
              { -52743, 10, -4 },
              { 30389, 10, -4 },
              { 53641, 10, -4 },
              { -17282, 10, -4 },
              { -6574, 10, -4 },
              { -20871, 10, -4 },
              { 51956, 10, -4 },
              { 63535, 10, -4 },
              { 36525, 10, -4 },
              { 25435, 10, -4 },
              { 7203, 10, -4 },
              { 1803, 10, -3 },
              { 13407, 10, -4 }
            },
            y {
              { 38751, 10, -4 },
              { 4838, 10, -4 },
              { 3334, 10, -4 },
              { -19123, 10, -4 },
              { 3056, 10, -4 },
              { 8833, 10, -4 },
              { -8193, 10, -4 },
              { 1295, 10, -3 },
              { -4332, 10, -4 },
              { 4203, 10, -4 },
              { 26517, 10, -4 },
              { -21024, 10, -4 },
              { -13699, 10, -4 },
              { 4041, 10, -4 },
              { -30219, 10, -4 },
              { -26642, 10, -4 },
              { 4766, 10, -4 },
              { -7257, 10, -4 },
              { 16851, 10, -4 },
              { 53207, 10, -4 },
              { -7197, 10, -4 },
              { 16912, 10, -4 },
              { 4889, 10, -4 },
              { -28574, 10, -4 },
              { -36889, 10, -4 },
              { 13544, 10, -4 },
              { -411, 10, -3 },
              { 29802, 10, -4 },
              { 26847, 10, -4 },
              { -2389, 10, -3 },
              { -11018, 10, -4 },
              { -40343, 10, -4 },
              { -3401, 10, -3 },
              { 26251, 10, -4 },
              { -16477, 10, -4 },
              { 55233, 10, -4 },
              { 51647, 10, -4 },
              { 61921, 10, -4 },
              { 26322, 10, -4 },
              { 4939, 10, -4 },
              { -35039, 10, -4 },
              { -23522, 10, -4 },
              { -30505, 10, -4 },
              { -42013, 10, -4 },
              { -44351, 10, -4 }
            },
            z {
              { -5833, 10, -4 },
              { -11748, 10, -4 },
              { 8965, 10, -4 },
              { -6052, 10, -4 },
              { -401, 10, -3 },
              { 9352, 10, -4 },
              { -2794, 10, -4 },
              { 3421, 10, -4 },
              { 5594, 10, -4 },
              { -1178, 10, -3 },
              { 4349, 10, -4 },
              { -8148, 10, -4 },
              { 8945, 10, -4 },
              { -3249, 10, -4 },
              { -4707, 10, -4 },
              { 3687, 10, -4 },
              { -4888, 10, -4 },
              { -212, 10, -3 },
              { -809, 10, -4 },
              { -1807, 10, -4 },
              { 4727, 10, -4 },
              { 6039, 10, -4 },
              { 8806, 10, -4 },
              { 4193, 10, -4 },
              { -13, 10, -3 },
              { -17465, 10, -4 },
              { -18873, 10, -4 },
              { 14785, 10, -4 },
              { 1675, 10, -4 },
              { -14644, 10, -4 },
              { 15458, 10, -4 },
              { -8638, 10, -4 },
              { 6183, 10, -4 },
              { -294, 10, -3 },
              { 6883, 10, -4 },
              { 8929, 10, -4 },
              { -4929, 10, -4 },
              { -7107, 10, -4 },
              { 921, 10, -3 },
              { 14121, 10, -4 },
              { 5745, 10, -4 },
              { 13636, 10, -4 },
              { -1846, 10, -4 },
              { -9576, 10, -4 },
              { 7455, 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 "034DEEDF00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 627971, 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 { 35629, 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 {
                  "10616163 171 18412547599934024191",
                  "1100329 8 17618504727917014470",
                  "11045515 52 18115582789885619117",
                  "12107183 9 17906170651114167466",
                  "12553582 1 18266752448654128471",
                  "12596602 18 17417541314178605059",
                  "12788726 201 18262533579309103972",
                  "12930653 34 18411696548174692630",
                  "13583140 156 18131056118022544360",
                  "14178342 30 18335980879141057996",
                  "14341114 328 18130511945687051786",
                  "14394314 77 18339082700501763491",
                  "14787075 74 17986107629113520674",
                  "15183329 4 8502114958165892456",
                  "17349148 13 17822010951717049658",
                  "17492 89 18410857629472359346",
                  "1813 80 17603873324875633583",
                  "20600515 1 18128838467989818677",
                  "21065198 57 18265896852587866804",
                  "21065199 12 18341050735788781628",
                  "21673915 165 18411418453327291806",
                  "21796203 349 17612910344162332851",
                  "22393880 68 18340495448326178558",
                  "23522609 53 17678762050804676180",
                  "23558518 356 18188215290500820096",
                  "23559900 14 18411414003598469088",
                  "392239 28 18199751512750159762",
                  "4409770 3 18334850577304888813",
                  "463206 1 18118688957368209875",
                  "469060 322 18267317584677254153",
                  "5104073 3 18343577426726467042",
                  "532947 4 16898493413077079991",
                  "6004065 56 18049716618959376263",
                  "6371380 46 17474384674054779334",
                  "6823239 73 18058463006351610950",
                  "7097593 13 18265901246165272430",
                  "90316 7 18339658801576706973",
                  "9709674 26 18198908015432834270"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 49077, 10, -2 },
                  { 1074, 10, -2 },
                  { 526, 10, -2 },
                  { 97, 10, -2 },
                  { 745, 10, -2 },
                  { 438, 10, -2 },
                  { -3, 10, -2 },
                  { -293, 10, -2 },
                  { 266, 10, -2 },
                  { -478, 10, -2 },
                  { -43, 10, -2 },
                  { -11, 10, -2 },
                  { 1, 10, -2 },
                  { 34, 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 { 103544, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 279, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.01.18"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              180,
              92,
              162,
              47,
              137,
              106,
              66,
              115,
              192,
              185,
              149,
              61,
              80,
              172,
              175,
              54,
              102,
              123,
              104,
              173,
              116,
              170,
              43,
              182,
              152,
              181,
              87,
              121,
              179,
              109,
              15,
              39,
              44,
              187,
              56,
              125,
              107,
              29,
              171,
              169,
              70,
              200,
              184,
              41,
              198,
              105,
              159,
              122,
              161,
              196,
              55,
              50,
              72,
              90,
              34,
              94,
              76,
              73,
              14,
              124,
              99,
              113,
              86,
              53,
              118,
              52,
              48,
              154,
              168,
              40,
              101,
              164,
              98,
              67,
              57,
              88,
              150,
              126,
              111,
              103,
              138,
              27,
              129,
              158,
              95,
              16,
              163,
              127,
              193,
              28,
              188,
              22,
              177,
              147,
              197,
              194,
              143,
              24,
              120,
              135,
              60,
              64,
              139,
              51,
              160,
              81,
              117,
              11,
              36,
              144,
              128,
              17,
              45,
              110,
              136,
              58,
              37,
              59,
              31,
              35,
              69,
              112,
              119,
              186,
              79,
              26,
              33,
              49,
              38,
              166,
              151,
              156,
              133,
              191,
              145,
              68,
              75,
              165,
              132,
              142,
              5,
              84,
              42,
              83,
              65,
              82,
              176,
              19,
              155,
              20,
              13,
              30,
              167,
              85,
              93,
              174,
              114,
              153,
              108,
              18,
              8,
              63,
              134,
              189,
              157,
              77,
              25,
              21,
              130,
              74,
              78,
              96,
              190,
              32,
              141,
              131,
              100,
              46,
              62,
              91,
              12,
              140,
              183,
              2,
              10,
              146,
              6,
              178,
              89,
              199,
              148,
              23,
              195,
              3,
              7,
              97,
              71,
              4,
              9
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 -0.46",
          "10 0.32",
          "11 0.41",
          "12 -0.15",
          "13 -0.15",
          "14 0.66",
          "15 -0.15",
          "16 -0.15",
          "17 0.08",
          "18 0.08",
          "19 -0.15",
          "2 -0.23",
          "20 0.23",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.28",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "39 0.15",
          "4 -0.36",
          "40 0.15",
          "5 0.05",
          "6 -0.57",
          "7 -0.15",
          "8 0.01",
          "9 0.23"
        }
      },
      {
        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 { 8, 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 {
          "7",
          "1 20 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 5 6 8 cation",
          "5 5 6 7 8 9 rings",
          "6 17 18 19 21 22 23 rings",
          "6 7 9 12 13 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}