PC-Compounds ::= {
  {
    id {
      id cid 53301585
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        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,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        36
      },
      aid2 {
        4,
        5,
        8,
        18,
        16,
        20,
        17,
        64,
        26,
        30,
        9,
        11,
        14,
        13,
        15,
        10,
        17,
        37,
        12,
        38,
        39,
        12,
        40,
        41,
        42,
        43,
        19,
        24,
        44,
        21,
        22,
        16,
        45,
        46,
        26,
        47,
        48,
        49,
        20,
        25,
        23,
        50,
        51,
        21,
        52,
        25,
        53,
        27,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        28,
        62,
        63,
        29,
        65,
        66,
        67,
        68,
        69,
        31,
        70,
        71,
        32,
        33,
        34,
        72,
        35,
        73,
        36,
        74,
        36,
        75,
        76
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 7,
        top 10,
        bottom 17,
        below 37,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 8,
        top 19,
        bottom 24,
        below 44,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 2,
        top 15,
        bottom 26,
        below 47,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { -26685, 10, -4 },
              { -452, 10, -3 },
              { 56089, 10, -4 },
              { -29241, 10, -4 },
              { -3306, 10, -3 },
              { 9407, 10, -4 },
              { 31916, 10, -4 },
              { -29758, 10, -4 },
              { 42208, 10, -4 },
              { 5428, 10, -3 },
              { 37694, 10, -4 },
              { 52781, 10, -4 },
              { -43822, 10, -4 },
              { 18297, 10, -4 },
              { -24794, 10, -4 },
              { -9553, 10, -4 },
              { 45302, 10, -4 },
              { -9222, 10, -4 },
              { -52116, 10, -4 },
              { -311, 10, -4 },
              { 13454, 10, -4 },
              { 9395, 10, -4 },
              { -67206, 10, -4 },
              { -43654, 10, -4 },
              { -4376, 10, -4 },
              { -4747, 10, -4 },
              { -75186, 10, -4 },
              { -90329, 10, -4 },
              { -98322, 10, -4 },
              { 14647, 10, -4 },
              { 29637, 10, -4 },
              { 36584, 10, -4 },
              { 36624, 10, -4 },
              { 50519, 10, -4 },
              { 50559, 10, -4 },
              { 57507, 10, -4 },
              { 39557, 10, -4 },
              { 63972, 10, -4 },
              { 53422, 10, -4 },
              { 34802, 10, -4 },
              { 34721, 10, -4 },
              { 58227, 10, -4 },
              { 56481, 10, -4 },
              { -4812, 10, -3 },
              { -28376, 10, -4 },
              { -28546, 10, -4 },
              { -5468, 10, -4 },
              { 36762, 10, -4 },
              { 48129, 10, -4 },
              { -49963, 10, -4 },
              { -49721, 10, -4 },
              { 20019, 10, -4 },
              { 12736, 10, -4 },
              { -69741, 10, -4 },
              { -7011, 10, -3 },
              { -40949, 10, -4 },
              { -53513, 10, -4 },
              { -36527, 10, -4 },
              { -11046, 10, -4 },
              { -8448, 10, -4 },
              { -8328, 10, -4 },
              { -72681, 10, -4 },
              { -72168, 10, -4 },
              { 58191, 10, -4 },
              { -93353, 10, -4 },
              { -92941, 10, -4 },
              { -95828, 10, -4 },
              { -109048, 10, -4 },
              { -9626, 10, -3 },
              { 11097, 10, -4 },
              { 11128, 10, -4 },
              { 31249, 10, -4 },
              { 31324, 10, -4 },
              { 55928, 10, -4 },
              { 56002, 10, -4 },
              { 68356, 10, -4 }
            },
            y {
              { 18245, 10, -4 },
              { -2035, 10, -4 },
              { -307, 10, -4 },
              { 14534, 10, -4 },
              { 29975, 10, -4 },
              { -23699, 10, -4 },
              { 27553, 10, -4 },
              { 4732, 10, -4 },
              { 18262, 10, -4 },
              { 27429, 10, -4 },
              { 40442, 10, -4 },
              { 38227, 10, -4 },
              { 374, 10, -3 },
              { 25245, 10, -4 },
              { -8717, 10, -4 },
              { -9255, 10, -4 },
              { 762, 10, -3 },
              { 20658, 10, -4 },
              { -4681, 10, -4 },
              { 10413, 10, -4 },
              { 12742, 10, -4 },
              { 3543, 10, -3 },
              { -2621, 10, -4 },
              { -2483, 10, -4 },
              { 33193, 10, -4 },
              { -23663, 10, -4 },
              { -11645, 10, -4 },
              { -9806, 10, -4 },
              { -19244, 10, -4 },
              { -36853, 10, -4 },
              { -36188, 10, -4 },
              { -34565, 10, -4 },
              { -37195, 10, -4 },
              { -33949, 10, -4 },
              { -36579, 10, -4 },
              { -34956, 10, -4 },
              { 13581, 10, -4 },
              { 22391, 10, -4 },
              { 32003, 10, -4 },
              { 48218, 10, -4 },
              { 43483, 10, -4 },
              { 47381, 10, -4 },
              { 34616, 10, -4 },
              { 13767, 10, -4 },
              { -16555, 10, -4 },
              { -10879, 10, -4 },
              { -5305, 10, -4 },
              { 1043, 10, -4 },
              { 121, 10, -2 },
              { -15381, 10, -4 },
              { -1965, 10, -4 },
              { 4574, 10, -4 },
              { 45327, 10, -4 },
              { 7875, 10, -4 },
              { -4829, 10, -4 },
              { -13082, 10, -4 },
              { -1693, 10, -4 },
              { 2735, 10, -4 },
              { 414, 10, -2 },
              { -29854, 10, -4 },
              { -27818, 10, -4 },
              { -22125, 10, -4 },
              { -9657, 10, -4 },
              { -6664, 10, -4 },
              { -11371, 10, -4 },
              { 535, 10, -4 },
              { -17739, 10, -4 },
              { -17475, 10, -4 },
              { -29683, 10, -4 },
              { -41292, 10, -4 },
              { -43221, 10, -4 },
              { -33739, 10, -4 },
              { -38435, 10, -4 },
              { -32667, 10, -4 },
              { -37346, 10, -4 },
              { -34459, 10, -4 }
            },
            z {
              { -326, 10, -3 },
              { -8639, 10, -4 },
              { 644, 10, -4 },
              { -17048, 10, -4 },
              { 2448, 10, -4 },
              { 109, 10, -3 },
              { -405, 10, -4 },
              { 7191, 10, -4 },
              { -5249, 10, -4 },
              { -7722, 10, -4 },
              { 3482, 10, -4 },
              { 2864, 10, -4 },
              { 121, 10, -2 },
              { -811, 10, -4 },
              { 2678, 10, -4 },
              { 2708, 10, -4 },
              { 527, 10, -3 },
              { -1745, 10, -4 },
              { 2337, 10, -4 },
              { -49, 10, -2 },
              { -4613, 10, -4 },
              { 257, 10, -3 },
              { 4153, 10, -4 },
              { 26012, 10, -4 },
              { 2056, 10, -4 },
              { 112, 10, -3 },
              { -5295, 10, -4 },
              { -4086, 10, -4 },
              { -12938, 10, -4 },
              { -362, 10, -4 },
              { -317, 10, -4 },
              { -12305, 10, -4 },
              { 11711, 10, -4 },
              { -12262, 10, -4 },
              { 11755, 10, -4 },
              { -233, 10, -4 },
              { -1481, 10, -3 },
              { -7224, 10, -4 },
              { -17664, 10, -4 },
              { -3687, 10, -4 },
              { 13575, 10, -4 },
              { 381, 10, -4 },
              { 12531, 10, -4 },
              { 13046, 10, -4 },
              { 9402, 10, -4 },
              { -7394, 10, -4 },
              { 12132, 10, -4 },
              { 7101, 10, -4 },
              { 14858, 10, -4 },
              { 3428, 10, -4 },
              { -8018, 10, -4 },
              { -7435, 10, -4 },
              { 5545, 10, -4 },
              { 2238, 10, -4 },
              { 14485, 10, -4 },
              { 26002, 10, -4 },
              { 30713, 10, -4 },
              { 32501, 10, -4 },
              { 4511, 10, -4 },
              { 9375, 10, -4 },
              { -838, 10, -3 },
              { -3227, 10, -4 },
              { -15654, 10, -4 },
              { 7693, 10, -4 },
              { 6338, 10, -4 },
              { -6631, 10, -4 },
              { -23489, 10, -4 },
              { -11678, 10, -4 },
              { -10375, 10, -4 },
              { -9747, 10, -4 },
              { 785, 10, -3 },
              { -21737, 10, -4 },
              { 21117, 10, -4 },
              { -21592, 10, -4 },
              { 21122, 10, -4 },
              { -196, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "032D515100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1003212, 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 { 66004, 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 {
                  "10050765 1 18338516336202764141",
                  "1100329 8 17762344613148687408",
                  "11409948 41 18341600569561214087",
                  "14068700 675 18339641127976064683",
                  "14725015 67 18187920639382383138",
                  "14784336 7 17988079019002223409",
                  "15264996 44 18271257049489018182",
                  "15320294 125 17970608883787554928",
                  "15328684 2 17346334665585240211",
                  "15351339 4 18263658286317448438",
                  "15927050 60 18268715098300512774",
                  "16067689 302 18339087094528204691",
                  "17852330 134 18265597829224202733",
                  "19611394 137 18116732733183279218",
                  "19841028 212 18410292519857295987",
                  "20721686 56 18335426733454297522",
                  "20771845 171 18041002881370222917",
                  "21344244 246 18410855499674696931",
                  "21792938 131 18410855456466405472",
                  "22311459 1 18338517572858056653",
                  "23559900 14 18193269694405157368",
                  "392239 28 18048327643251288034",
                  "45266715 3 18187363277192145259",
                  "50009960 94 17968926471677034250",
                  "5265222 85 17974306609884662052",
                  "5309563 4 18266463092765766274",
                  "5776283 40 18265074573458627452",
                  "59755656 215 18336834177257592557",
                  "6004065 56 18409167680380432539",
                  "6700243 42 17268089951650303766",
                  "9555976 147 17345202095403977489"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 7054, 10, -1 },
                  { 1961, 10, -2 },
                  { 657, 10, -2 },
                  { 123, 10, -2 },
                  { 4492, 10, -2 },
                  { 123, 10, -2 },
                  { 35, 10, -2 },
                  { 112, 10, -1 },
                  { -335, 10, -2 },
                  { -1432, 10, -2 },
                  { -1, 10, -2 },
                  { 99, 10, -2 },
                  { 51, 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 { 1457554, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4035, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              41,
              23,
              67,
              51,
              30,
              43,
              10,
              52,
              15,
              59,
              53,
              45,
              11,
              64,
              61,
              18,
              65,
              33,
              29,
              42,
              57,
              19,
              50,
              32,
              7,
              4,
              46,
              3,
              47,
              39,
              5,
              63,
              49,
              56,
              35,
              20,
              38,
              54,
              17,
              55,
              26,
              13,
              36,
              22,
              2,
              44,
              24,
              34,
              66,
              21,
              58,
              25,
              28,
              48,
              16,
              6,
              31,
              62,
              27,
              40,
              14,
              9,
              60,
              12,
              8,
              37
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "37",
          "1 1.45",
          "11 0.37",
          "13 0.36",
          "14 0.1",
          "15 0.36",
          "16 0.28",
          "17 0.28",
          "18 -0.01",
          "2 -0.36",
          "20 0.08",
          "21 -0.15",
          "22 -0.15",
          "25 -0.15",
          "26 0.28",
          "3 -0.68",
          "30 0.42",
          "31 -0.14",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "4 -0.65",
          "5 -0.65",
          "52 0.15",
          "53 0.15",
          "59 0.15",
          "6 -0.56",
          "64 0.4",
          "7 -0.84",
          "72 0.15",
          "73 0.15",
          "74 0.15",
          "75 0.15",
          "76 0.15",
          "8 -0.85",
          "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 { 128, 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 {
          "13",
          "1 2 acceptor",
          "1 29 hydrophobe",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 cation",
          "4 19 23 27 28 hydrophobe",
          "5 7 9 10 11 12 rings",
          "6 14 18 20 21 22 25 rings",
          "6 31 32 33 34 35 36 rings",
          "7 1 2 8 15 16 18 20 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}