PC-Compounds ::= {
  {
    id {
      id cid 68281290
    },
    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,
        74,
        75,
        76,
        77,
        78,
        79,
        80,
        81
      },
      element {
        o,
        o,
        o,
        o,
        o,
        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,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        30,
        30,
        31,
        32,
        32,
        33,
        33,
        35,
        36,
        37,
        37,
        38,
        38,
        39,
        39,
        40,
        40,
        41,
        42,
        42,
        43,
        43,
        44
      },
      aid2 {
        12,
        18,
        17,
        20,
        69,
        34,
        37,
        31,
        13,
        15,
        17,
        14,
        22,
        23,
        24,
        31,
        68,
        35,
        38,
        36,
        41,
        12,
        13,
        16,
        45,
        14,
        46,
        47,
        48,
        49,
        50,
        20,
        21,
        51,
        52,
        53,
        54,
        19,
        19,
        24,
        25,
        55,
        56,
        57,
        58,
        59,
        26,
        60,
        61,
        62,
        63,
        64,
        27,
        28,
        65,
        29,
        30,
        28,
        66,
        67,
        32,
        70,
        33,
        71,
        35,
        34,
        72,
        34,
        73,
        36,
        74,
        39,
        40,
        41,
        75,
        42,
        76,
        43,
        77,
        78,
        44,
        79,
        44,
        80,
        81
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        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,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 12,
        top 13,
        bottom 16,
        below 45,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 1,
        top 14,
        bottom 11,
        below 46,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 6,
        top 20,
        bottom 21,
        below 51,
        parity any,
        type tetrahedral
      }
    },
    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,
          74,
          75,
          76,
          77,
          78,
          79,
          80,
          81
        },
        conformers {
          {
            x {
              { -18826, 10, -4 },
              { -14899, 10, -4 },
              { 27365, 10, -4 },
              { 64587, 10, -4 },
              { -67537, 10, -4 },
              { -4742, 10, -4 },
              { 2442, 10, -4 },
              { -44221, 10, -4 },
              { -4237, 10, -3 },
              { -64784, 10, -4 },
              { -2411, 10, -4 },
              { -14444, 10, -4 },
              { -5837, 10, -4 },
              { -10824, 10, -4 },
              { 8509, 10, -4 },
              { 2421, 10, -4 },
              { -15474, 10, -4 },
              { -29855, 10, -4 },
              { -28539, 10, -4 },
              { 13149, 10, -4 },
              { 8339, 10, -4 },
              { 8099, 10, -4 },
              { 2034, 10, -4 },
              { -42455, 10, -4 },
              { -39849, 10, -4 },
              { 23135, 10, -4 },
              { -53707, 10, -4 },
              { -52404, 10, -4 },
              { 30505, 10, -4 },
              { 29696, 10, -4 },
              { -56231, 10, -4 },
              { 44435, 10, -4 },
              { 43625, 10, -4 },
              { 50995, 10, -4 },
              { -54875, 10, -4 },
              { -65885, 10, -4 },
              { 70967, 10, -4 },
              { -41269, 10, -4 },
              { 66174, 10, -4 },
              { 82191, 10, -4 },
              { -52278, 10, -4 },
              { 72603, 10, -4 },
              { 8862, 10, -3 },
              { 83826, 10, -4 },
              { 6004, 10, -4 },
              { -22468, 10, -4 },
              { -15902, 10, -4 },
              { 878, 10, -4 },
              { -11056, 10, -4 },
              { -18144, 10, -4 },
              { 15586, 10, -4 },
              { 5279, 10, -4 },
              { 11191, 10, -4 },
              { -5399, 10, -4 },
              { 10127, 10, -4 },
              { 9211, 10, -4 },
              { 2823, 10, -4 },
              { 18578, 10, -4 },
              { 3968, 10, -4 },
              { 3735, 10, -4 },
              { 5736, 10, -4 },
              { -455, 10, -4 },
              { -5073, 10, -4 },
              { 11889, 10, -4 },
              { -39021, 10, -4 },
              { -63799, 10, -4 },
              { -61192, 10, -4 },
              { -35807, 10, -4 },
              { 29952, 10, -4 },
              { 25586, 10, -4 },
              { 24082, 10, -4 },
              { 49924, 10, -4 },
              { 48681, 10, -4 },
              { -76011, 10, -4 },
              { -3122, 10, -3 },
              { 57585, 10, -4 },
              { 85966, 10, -4 },
              { -51384, 10, -4 },
              { 689, 10, -2 },
              { 97359, 10, -4 },
              { 88839, 10, -4 }
            },
            y {
              { -9051, 10, -4 },
              { -45196, 10, -4 },
              { -34577, 10, -4 },
              { 25064, 10, -4 },
              { 5284, 10, -4 },
              { -33896, 10, -4 },
              { 12134, 10, -4 },
              { 2767, 10, -4 },
              { 29549, 10, -4 },
              { 46377, 10, -4 },
              { -11031, 10, -4 },
              { -305, 10, -3 },
              { -25974, 10, -4 },
              { 11402, 10, -4 },
              { -39147, 10, -4 },
              { -5148, 10, -4 },
              { -37266, 10, -4 },
              { -16932, 10, -4 },
              { -30838, 10, -4 },
              { -34222, 10, -4 },
              { -54368, 10, -4 },
              { 25561, 10, -4 },
              { 8467, 10, -4 },
              { -1109, 10, -3 },
              { -38951, 10, -4 },
              { 25435, 10, -4 },
              { -19201, 10, -4 },
              { -33097, 10, -4 },
              { 17739, 10, -4 },
              { 33007, 10, -4 },
              { 993, 10, -3 },
              { 17617, 10, -4 },
              { 32885, 10, -4 },
              { 2519, 10, -3 },
              { 24706, 10, -4 },
              { 32972, 10, -4 },
              { 12807, 10, -4 },
              { 42954, 10, -4 },
              { 1885, 10, -4 },
              { 11384, 10, -4 },
              { 51221, 10, -4 },
              { -10459, 10, -4 },
              { -959, 10, -4 },
              { -11881, 10, -4 },
              { -10764, 10, -4 },
              { -2854, 10, -4 },
              { -27037, 10, -4 },
              { -30559, 10, -4 },
              { 16965, 10, -4 },
              { 16224, 10, -4 },
              { -35578, 10, -4 },
              { 5358, 10, -4 },
              { -10595, 10, -4 },
              { -5858, 10, -4 },
              { -23831, 10, -4 },
              { -40274, 10, -4 },
              { -59062, 10, -4 },
              { -58244, 10, -4 },
              { -5787, 10, -3 },
              { 32603, 10, -4 },
              { 29672, 10, -4 },
              { -2064, 10, -4 },
              { 14571, 10, -4 },
              { 9647, 10, -4 },
              { -49783, 10, -4 },
              { -15619, 10, -4 },
              { -3939, 10, -3 },
              { 8228, 10, -4 },
              { -31244, 10, -4 },
              { 11869, 10, -4 },
              { 39037, 10, -4 },
              { 11721, 10, -4 },
              { 38797, 10, -4 },
              { 29269, 10, -4 },
              { 46846, 10, -4 },
              { 2765, 10, -4 },
              { 19858, 10, -4 },
              { 61992, 10, -4 },
              { -18952, 10, -4 },
              { -2068, 10, -4 },
              { -21489, 10, -4 }
            },
            z {
              { 3603, 10, -4 },
              { 13695, 10, -4 },
              { 13324, 10, -4 },
              { 1891, 10, -4 },
              { -1065, 10, -4 },
              { -4038, 10, -4 },
              { 604, 10, -4 },
              { 558, 10, -4 },
              { 2194, 10, -4 },
              { 1207, 10, -4 },
              { -14372, 10, -4 },
              { -8724, 10, -4 },
              { -16408, 10, -4 },
              { -5294, 10, -4 },
              { -94, 10, -3 },
              { -27682, 10, -4 },
              { 4297, 10, -4 },
              { 1673, 10, -4 },
              { 1932, 10, -4 },
              { 1275, 10, -3 },
              { -1531, 10, -4 },
              { -968, 10, -4 },
              { 14788, 10, -4 },
              { 198, 10, -4 },
              { 643, 10, -4 },
              { -206, 10, -4 },
              { -1261, 10, -4 },
              { -1051, 10, -4 },
              { -9207, 10, -4 },
              { 9499, 10, -4 },
              { -7, 10, -3 },
              { -8505, 10, -4 },
              { 10202, 10, -4 },
              { 1199, 10, -4 },
              { 846, 10, -4 },
              { 363, 10, -4 },
              { 97, 10, -3 },
              { 3039, 10, -4 },
              { 8203, 10, -4 },
              { -7188, 10, -4 },
              { 2555, 10, -4 },
              { 7277, 10, -4 },
              { -8116, 10, -4 },
              { -882, 10, -4 },
              { -7353, 10, -4 },
              { -16242, 10, -4 },
              { -20609, 10, -4 },
              { -23776, 10, -4 },
              { -14755, 10, -4 },
              { 1235, 10, -4 },
              { -853, 10, -3 },
              { -26818, 10, -4 },
              { -31348, 10, -4 },
              { -35323, 10, -4 },
              { 14397, 10, -4 },
              { 20976, 10, -4 },
              { 6657, 10, -4 },
              { -1023, 10, -4 },
              { -10949, 10, -4 },
              { 6244, 10, -4 },
              { -10883, 10, -4 },
              { 1625, 10, -3 },
              { 20482, 10, -4 },
              { 19438, 10, -4 },
              { 909, 10, -4 },
              { -264, 10, -3 },
              { -2146, 10, -4 },
              { 189, 10, -3 },
              { 22085, 10, -4 },
              { -16897, 10, -4 },
              { 16584, 10, -4 },
              { -158, 10, -2 },
              { 17788, 10, -4 },
              { -714, 10, -4 },
              { 4119, 10, -4 },
              { 14803, 10, -4 },
              { -12846, 10, -4 },
              { 3234, 10, -4 },
              { 12944, 10, -4 },
              { -14468, 10, -4 },
              { -1596, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0411E3CA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1645549, 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 { 71056, 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 {
                  "10305334 12 18411983550843261782",
                  "10580692 12 18411138052250771256",
                  "10864689 126 18340218397408798366",
                  "12133447 93 18411992343379516132",
                  "13165054 411 18201165338827527241",
                  "14394314 77 18334858295080778158",
                  "14400156 162 18336834194600998995",
                  "14725015 67 18126002904900496257",
                  "15001296 14 17899121992007890594",
                  "15230672 131 18409163295270602842",
                  "15439362 3 18193838129301094385",
                  "15890870 6 18338796711874140373",
                  "15927050 60 18411979127063655735",
                  "16067689 134 18266744580253339064",
                  "19311894 1 17834112322695438539",
                  "21133665 82 18413111663386015574",
                  "21814621 53 18059567040479736232",
                  "21987440 362 18337678516356788605",
                  "22889206 1 18044092358868637747",
                  "3504750 166 18056760047428574263",
                  "4073 2 17834954549251148328",
                  "4144715 1 18263933301257872186",
                  "4353968 344 18201995573539128215",
                  "6371380 46 18342173367373679280",
                  "9896288 288 18337676420418230123",
                  "99344 41 18410573947129774232"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 85125, 10, -2 },
                  { 2115, 10, -2 },
                  { 787, 10, -2 },
                  { 124, 10, -2 },
                  { 3235, 10, -2 },
                  { 183, 10, -2 },
                  { 45, 10, -2 },
                  { -15, 10, 0 },
                  { -31, 10, -2 },
                  { -1047, 10, -2 },
                  { -173, 10, -2 },
                  { 75, 10, -2 },
                  { 49, 10, -2 },
                  { -32, 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 { 1837884, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4626, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              44,
              65,
              67,
              4,
              75,
              54,
              58,
              45,
              72,
              52,
              68,
              64,
              20,
              43,
              12,
              73,
              34,
              61,
              51,
              42,
              74,
              37,
              49,
              63,
              69,
              18,
              76,
              66,
              38,
              59,
              60,
              10,
              33,
              56,
              50,
              48,
              13,
              21,
              25,
              47,
              30,
              70,
              55,
              53,
              24,
              7,
              23,
              35,
              27,
              62,
              3,
              22,
              15,
              29,
              9,
              46,
              41,
              26,
              71,
              77,
              11,
              39,
              14,
              57,
              36,
              17,
              31,
              32,
              2,
              5,
              6,
              40,
              16,
              19,
              28,
              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 {
          "58",
          "1 -0.36",
          "10 -0.62",
          "12 0.28",
          "13 0.3",
          "14 0.27",
          "15 0.3",
          "17 0.54",
          "18 0.08",
          "19 0.09",
          "2 -0.57",
          "20 0.28",
          "22 0.41",
          "23 0.27",
          "24 0.12",
          "25 -0.15",
          "26 -0.14",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.68",
          "30 -0.15",
          "31 0.54",
          "32 -0.15",
          "33 -0.15",
          "34 0.08",
          "35 0.4",
          "36 0.16",
          "37 0.08",
          "38 0.16",
          "39 -0.15",
          "4 -0.17",
          "40 -0.15",
          "41 0.16",
          "42 -0.15",
          "43 -0.15",
          "44 -0.15",
          "5 -0.57",
          "6 -0.66",
          "65 0.15",
          "66 0.15",
          "67 0.15",
          "68 0.37",
          "69 0.4",
          "7 -0.81",
          "70 0.15",
          "71 0.15",
          "72 0.15",
          "73 0.15",
          "74 0.15",
          "75 0.15",
          "76 0.15",
          "77 0.15",
          "78 0.15",
          "79 0.15",
          "8 -0.55",
          "80 0.15",
          "81 0.15",
          "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 { 12, 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 {
          "14",
          "1 1 acceptor",
          "1 10 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 7 cation",
          "1 8 donor",
          "1 9 acceptor",
          "6 18 19 24 25 27 28 rings",
          "6 26 29 30 32 33 34 rings",
          "6 37 39 40 42 43 44 rings",
          "6 9 10 35 36 38 41 rings"
        }
      }
    },
    count {
      heavy-atom 44,
      atom-chiral 3,
      atom-chiral-def 2,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}