PC-Compounds ::= {
  {
    id {
      id cid 177941
    },
    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,
        73
      },
      element {
        f,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        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,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        21,
        21,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        37,
        37,
        38,
        38,
        39
      },
      aid2 {
        36,
        10,
        14,
        15,
        16,
        17,
        31,
        22,
        68,
        40,
        73,
        40,
        9,
        10,
        17,
        13,
        41,
        42,
        23,
        14,
        16,
        43,
        44,
        15,
        19,
        20,
        26,
        45,
        46,
        47,
        48,
        21,
        49,
        50,
        24,
        20,
        22,
        25,
        28,
        51,
        52,
        53,
        22,
        54,
        27,
        55,
        27,
        56,
        29,
        30,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        32,
        64,
        33,
        65,
        34,
        35,
        36,
        66,
        36,
        67,
        37,
        40,
        38,
        69,
        39,
        70,
        39,
        71,
        72
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73
        },
        conformers {
          {
            x {
              { 66, 10, -1 },
              { -31263, 10, -4 },
              { -1282, 10, -4 },
              { -23073, 10, -4 },
              { 30663, 10, -4 },
              { -30613, 10, -4 },
              { -3484, 10, -3 },
              { -27033, 10, -4 },
              { -20484, 10, -4 },
              { -32154, 10, -4 },
              { -22548, 10, -4 },
              { 11284, 10, -4 },
              { -30491, 10, -4 },
              { -30361, 10, -4 },
              { 8185, 10, -4 },
              { -8517, 10, -4 },
              { -28023, 10, -4 },
              { 27508, 10, -4 },
              { 4358, 10, -4 },
              { 20946, 10, -4 },
              { 14749, 10, -4 },
              { 2441, 10, -3 },
              { -38265, 10, -4 },
              { -34136, 10, -4 },
              { 37511, 10, -4 },
              { -23822, 10, -4 },
              { -39256, 10, -4 },
              { 11653, 10, -4 },
              { 48794, 10, -4 },
              { 35852, 10, -4 },
              { -13208, 10, -4 },
              { 58419, 10, -4 },
              { 45476, 10, -4 },
              { -15142, 10, -4 },
              { -12, 10, -2 },
              { 56759, 10, -4 },
              { -507, 10, -3 },
              { 8874, 10, -4 },
              { 6938, 10, -4 },
              { -276, 10, -2 },
              { -15418, 10, -4 },
              { -12428, 10, -4 },
              { -27813, 10, -4 },
              { -21997, 10, -4 },
              { -35224, 10, -4 },
              { -38528, 10, -4 },
              { -40469, 10, -4 },
              { -25306, 10, -4 },
              { -3324, 10, -4 },
              { -9355, 10, -4 },
              { -5973, 10, -4 },
              { 3519, 10, -4 },
              { 2326, 10, -3 },
              { 12797, 10, -4 },
              { -42667, 10, -4 },
              { -35116, 10, -4 },
              { -31175, 10, -4 },
              { -15968, 10, -4 },
              { -19324, 10, -4 },
              { -44098, 10, -4 },
              { 12292, 10, -4 },
              { 6336, 10, -4 },
              { 21847, 10, -4 },
              { 50315, 10, -4 },
              { 27079, 10, -4 },
              { 67211, 10, -4 },
              { 44173, 10, -4 },
              { 27155, 10, -4 },
              { 529, 10, -4 },
              { -6222, 10, -4 },
              { 18225, 10, -4 },
              { 14796, 10, -4 },
              { -39012, 10, -4 }
            },
            y {
              { -27724, 10, -4 },
              { 27815, 10, -4 },
              { 4174, 10, -3 },
              { -19486, 10, -4 },
              { 19862, 10, -4 },
              { -5678, 10, -3 },
              { -44264, 10, -4 },
              { 416, 10, -3 },
              { 5713, 10, -4 },
              { 15332, 10, -4 },
              { 49984, 10, -4 },
              { 23275, 10, -4 },
              { 4334, 10, -4 },
              { 38806, 10, -4 },
              { 31956, 10, -4 },
              { 45593, 10, -4 },
              { -8459, 10, -4 },
              { 12151, 10, -4 },
              { 24441, 10, -4 },
              { 13371, 10, -4 },
              { 30737, 10, -4 },
              { 20835, 10, -4 },
              { 13885, 10, -4 },
              { -9908, 10, -4 },
              { 1797, 10, -4 },
              { 6256, 10, -4 },
              { 1264, 10, -4 },
              { 33831, 10, -4 },
              { 1629, 10, -4 },
              { -8009, 10, -4 },
              { -267, 10, -2 },
              { -8342, 10, -4 },
              { -17982, 10, -4 },
              { -40112, 10, -4 },
              { -20381, 10, -4 },
              { -18148, 10, -4 },
              { -47207, 10, -4 },
              { -27476, 10, -4 },
              { -40888, 10, -4 },
              { -46901, 10, -4 },
              { 15415, 10, -4 },
              { -1636, 10, -4 },
              { 53262, 10, -4 },
              { 58498, 10, -4 },
              { -5556, 10, -4 },
              { 11719, 10, -4 },
              { 4236, 10, -3 },
              { 36166, 10, -4 },
              { 54018, 10, -4 },
              { 37487, 10, -4 },
              { 27848, 10, -4 },
              { 14527, 10, -4 },
              { 6603, 10, -4 },
              { 37566, 10, -4 },
              { 22245, 10, -4 },
              { -1967, 10, -3 },
              { 5215, 10, -4 },
              { -1202, 10, -4 },
              { 16206, 10, -4 },
              { 119, 10, -4 },
              { 43962, 10, -4 },
              { 34369, 10, -4 },
              { 30345, 10, -4 },
              { 9212, 10, -4 },
              { -8144, 10, -4 },
              { -8469, 10, -4 },
              { -25636, 10, -4 },
              { 26671, 10, -4 },
              { -9972, 10, -4 },
              { -57698, 10, -4 },
              { -22567, 10, -4 },
              { -46415, 10, -4 },
              { -61301, 10, -4 }
            },
            z {
              { -6365, 10, -4 },
              { -4876, 10, -4 },
              { 51, 10, -2 },
              { -6312, 10, -4 },
              { -22584, 10, -4 },
              { 9056, 10, -4 },
              { -944, 10, -3 },
              { -5878, 10, -4 },
              { -19227, 10, -4 },
              { 718, 10, -4 },
              { -2626, 10, -4 },
              { 1399, 10, -3 },
              { -30767, 10, -4 },
              { 4081, 10, -4 },
              { 3521, 10, -4 },
              { -6511, 10, -4 },
              { -19, 10, -4 },
              { -37, 10, -4 },
              { 27167, 10, -4 },
              { 1221, 10, -3 },
              { -8726, 10, -4 },
              { -10505, 10, -4 },
              { 13174, 10, -4 },
              { 12436, 10, -4 },
              { -1685, 10, -4 },
              { -44295, 10, -4 },
              { 19031, 10, -4 },
              { 36729, 10, -4 },
              { 6515, 10, -4 },
              { -11465, 10, -4 },
              { 184, 10, -4 },
              { 4935, 10, -4 },
              { -13047, 10, -4 },
              { 3488, 10, -4 },
              { 342, 10, -3 },
              { -4847, 10, -4 },
              { 10029, 10, -4 },
              { 9961, 10, -4 },
              { 13266, 10, -4 },
              { 201, 10, -4 },
              { -19859, 10, -4 },
              { -20436, 10, -4 },
              { -11665, 10, -4 },
              { 4255, 10, -4 },
              { -30473, 10, -4 },
              { -29681, 10, -4 },
              { 6395, 10, -4 },
              { 13449, 10, -4 },
              { -11229, 10, -4 },
              { -13843, 10, -4 },
              { 2583, 10, -3 },
              { 31803, 10, -4 },
              { 20413, 10, -4 },
              { -16947, 10, -4 },
              { 18526, 10, -4 },
              { 17105, 10, -4 },
              { -52334, 10, -4 },
              { -45881, 10, -4 },
              { -45064, 10, -4 },
              { 28686, 10, -4 },
              { 32618, 10, -4 },
              { 46281, 10, -4 },
              { 38702, 10, -4 },
              { 14161, 10, -4 },
              { -17891, 10, -4 },
              { 11307, 10, -4 },
              { -20639, 10, -4 },
              { -28576, 10, -4 },
              { 843, 10, -4 },
              { 12623, 10, -4 },
              { 12485, 10, -4 },
              { 18332, 10, -4 },
              { 6764, 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 "0002B71500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1293528, 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 { 66035, 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 {
                  "11285246 1 18056449928703134415",
                  "11513181 2 17767955446580836046",
                  "12156800 1 16182218912076901473",
                  "12355185 1 17554016889500849750",
                  "14028597 1 17269762312988881793",
                  "140371 6 17473823308860102267",
                  "14114207 22 17543633028531739093",
                  "14659021 117 18340189848222890312",
                  "14725015 67 18412261722968652521",
                  "15274700 242 17970065544517046482",
                  "15297060 5 17910957937847867824",
                  "15351339 4 18050561842368193450",
                  "15439362 3 16822213689799262524",
                  "17627616 140 17544479648073510088",
                  "17974551 9 18058177304630753769",
                  "19311894 1 18409727344419894258",
                  "19315092 285 16053467483333597269",
                  "19319366 153 17981037523068056533",
                  "20764821 26 18336273434927845910",
                  "22223350 30 18271810180419012449",
                  "23559900 14 17472698504101490850",
                  "3027735 51 18122911919452349472",
                  "3383291 50 18338794521002066665",
                  "5265222 85 18265625282038460076",
                  "70634741 139 18341343185129763164"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 78069, 10, -2 },
                  { 949, 10, -2 },
                  { 817, 10, -2 },
                  { 273, 10, -2 },
                  { 1429, 10, -2 },
                  { 538, 10, -2 },
                  { 138, 10, -2 },
                  { 316, 10, -2 },
                  { 214, 10, -2 },
                  { -632, 10, -2 },
                  { -262, 10, -2 },
                  { -161, 10, -2 },
                  { -186, 10, -2 },
                  { 86, 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 { 1687745, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4309, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              154,
              59,
              87,
              15,
              139,
              14,
              107,
              60,
              164,
              91,
              153,
              61,
              88,
              138,
              24,
              50,
              2,
              27,
              167,
              148,
              124,
              47,
              165,
              72,
              120,
              133,
              172,
              69,
              113,
              117,
              170,
              128,
              103,
              80,
              85,
              106,
              89,
              125,
              55,
              33,
              144,
              32,
              73,
              147,
              16,
              48,
              96,
              105,
              119,
              110,
              44,
              129,
              79,
              34,
              28,
              74,
              121,
              163,
              64,
              57,
              26,
              116,
              169,
              112,
              71,
              66,
              123,
              12,
              140,
              75,
              76,
              93,
              130,
              77,
              152,
              135,
              145,
              146,
              83,
              36,
              168,
              176,
              101,
              122,
              52,
              68,
              70,
              18,
              141,
              179,
              95,
              20,
              143,
              53,
              137,
              81,
              42,
              157,
              98,
              84,
              115,
              108,
              131,
              30,
              65,
              149,
              151,
              118,
              56,
              17,
              82,
              37,
              19,
              21,
              86,
              114,
              132,
              58,
              178,
              174,
              6,
              159,
              111,
              31,
              92,
              45,
              13,
              10,
              175,
              142,
              180,
              102,
              4,
              51,
              173,
              63,
              126,
              3,
              38,
              22,
              25,
              90,
              156,
              62,
              109,
              160,
              127,
              43,
              39,
              161,
              97,
              40,
              5,
              104,
              177,
              8,
              35,
              23,
              94,
              166,
              67,
              162,
              11,
              150,
              134,
              41,
              78,
              54,
              7,
              9,
              155,
              29,
              46,
              100,
              171,
              49,
              136,
              99,
              158
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "49",
          "1 -0.19",
          "10 0.08",
          "12 -0.14",
          "14 0.28",
          "15 0.08",
          "16 0.28",
          "17 0.08",
          "19 0.14",
          "2 -0.36",
          "20 -0.15",
          "21 -0.15",
          "22 0.08",
          "23 -0.15",
          "24 -0.15",
          "27 -0.15",
          "29 -0.15",
          "3 -0.36",
          "30 -0.15",
          "31 0.08",
          "32 -0.15",
          "33 -0.15",
          "34 0.09",
          "35 -0.15",
          "36 0.19",
          "37 -0.15",
          "38 -0.15",
          "39 -0.15",
          "4 -0.17",
          "40 0.63",
          "5 -0.53",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "6 -0.65",
          "60 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "67 0.15",
          "68 0.45",
          "69 0.15",
          "7 -0.57",
          "70 0.15",
          "71 0.15",
          "72 0.15",
          "73 0.5",
          "8 -0.14",
          "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 { 13, 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 {
          "13",
          "1 2 acceptor",
          "1 26 hydrophobe",
          "1 28 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 acceptor",
          "3 6 7 40 anion",
          "6 12 15 18 20 21 22 rings",
          "6 25 29 30 32 33 36 rings",
          "6 31 34 35 37 38 39 rings",
          "6 8 10 17 23 24 27 rings"
        }
      }
    },
    count {
      heavy-atom 40,
      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 3
    }
  }
}