PC-Compounds ::= {
  {
    id {
      id cid 59048117
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55
      },
      element {
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        20
      },
      aid2 {
        11,
        54,
        21,
        55,
        21,
        5,
        6,
        22,
        23,
        7,
        24,
        25,
        11,
        26,
        27,
        12,
        28,
        29,
        9,
        10,
        30,
        31,
        13,
        32,
        33,
        14,
        34,
        35,
        17,
        36,
        16,
        37,
        38,
        15,
        39,
        40,
        18,
        41,
        42,
        19,
        43,
        44,
        20,
        45,
        46,
        18,
        47,
        48,
        21,
        49,
        50,
        51,
        52,
        53
      },
      order {
        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,
        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
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 1,
        top 6,
        bottom 17,
        below 36,
        parity any,
        type tetrahedral
      },
      planar {
        left 17,
        ltop 11,
        lbottom 47,
        right 18,
        rtop 14,
        rbottom 48,
        parity same,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55
        },
        conformers {
          {
            x {
              { 55245, 10, -4 },
              { -54553, 10, -4 },
              { -52242, 10, -4 },
              { 18152, 10, -4 },
              { 8489, 10, -4 },
              { 3259, 10, -3 },
              { -5922, 10, -4 },
              { 14027, 10, -4 },
              { -79, 10, -3 },
              { 21093, 10, -4 },
              { 42108, 10, -4 },
              { -15198, 10, -4 },
              { -9132, 10, -4 },
              { 36093, 10, -4 },
              { -24087, 10, -4 },
              { -29766, 10, -4 },
              { 42891, 10, -4 },
              { 40236, 10, -4 },
              { -32814, 10, -4 },
              { -39072, 10, -4 },
              { -47348, 10, -4 },
              { 17701, 10, -4 },
              { 14627, 10, -4 },
              { 1245, 10, -3 },
              { 8363, 10, -4 },
              { 36202, 10, -4 },
              { 3294, 10, -3 },
              { -5913, 10, -4 },
              { -9871, 10, -4 },
              { 14898, 10, -4 },
              { 19071, 10, -4 },
              { -1728, 10, -4 },
              { -4824, 10, -4 },
              { 16476, 10, -4 },
              { 19879, 10, -4 },
              { 38973, 10, -4 },
              { -11528, 10, -4 },
              { -14753, 10, -4 },
              { -555, 10, -3 },
              { -7853, 10, -4 },
              { 40703, 10, -4 },
              { 407, 10, -2 },
              { -25311, 10, -4 },
              { -27802, 10, -4 },
              { -33401, 10, -4 },
              { -30304, 10, -4 },
              { 45807, 10, -4 },
              { 41016, 10, -4 },
              { -32155, 10, -4 },
              { -29166, 10, -4 },
              { -35975, 10, -4 },
              { -39095, 10, -4 },
              { -49313, 10, -4 },
              { 60973, 10, -4 },
              { -64081, 10, -4 }
            },
            y {
              { -12673, 10, -4 },
              { 375, 10, -3 },
              { 2633, 10, -3 },
              { -16003, 10, -4 },
              { -27891, 10, -4 },
              { -2, 10, 0 },
              { -24673, 10, -4 },
              { 30785, 10, -4 },
              { 33776, 10, -4 },
              { 24358, 10, -4 },
              { -7967, 10, -4 },
              { -36844, 10, -4 },
              { 21186, 10, -4 },
              { 22118, 10, -4 },
              { 24096, 10, -4 },
              { -33513, 10, -4 },
              { -649, 10, -4 },
              { 12427, 10, -4 },
              { 11771, 10, -4 },
              { -4552, 10, -3 },
              { 15137, 10, -4 },
              { -10946, 10, -4 },
              { -8841, 10, -4 },
              { -35454, 10, -4 },
              { -32543, 10, -4 },
              { -2719, 10, -3 },
              { -25341, 10, -4 },
              { -20409, 10, -4 },
              { -16928, 10, -4 },
              { 24263, 10, -4 },
              { 40191, 10, -4 },
              { 40604, 10, -4 },
              { 39041, 10, -4 },
              { 14753, 10, -4 },
              { 30843, 10, -4 },
              { -1615, 10, -4 },
              { -44384, 10, -4 },
              { -41392, 10, -4 },
              { 16069, 10, -4 },
              { 1421, 10, -3 },
              { 193, 10, -2 },
              { 31791, 10, -4 },
              { 31032, 10, -4 },
              { 29407, 10, -4 },
              { -25891, 10, -4 },
              { -29107, 10, -4 },
              { -6347, 10, -4 },
              { 16609, 10, -4 },
              { 5131, 10, -4 },
              { 639, 10, -3 },
              { -53211, 10, -4 },
              { -49943, 10, -4 },
              { -42525, 10, -4 },
              { -4895, 10, -4 },
              { 5624, 10, -4 }
            },
            z {
              { -8869, 10, -4 },
              { -5796, 10, -4 },
              { -4242, 10, -4 },
              { -1998, 10, -4 },
              { -1673, 10, -4 },
              { -5177, 10, -4 },
              { 2469, 10, -4 },
              { 7525, 10, -4 },
              { 4968, 10, -4 },
              { -4475, 10, -4 },
              { -5853, 10, -4 },
              { 2103, 10, -4 },
              { 2403, 10, -4 },
              { -2082, 10, -4 },
              { 562, 10, -4 },
              { 5374, 10, -4 },
              { 7248, 10, -4 },
              { 8672, 10, -4 },
              { -1827, 10, -4 },
              { 4777, 10, -4 },
              { -4112, 10, -4 },
              { 7716, 10, -4 },
              { -9511, 10, -4 },
              { 5225, 10, -4 },
              { -11611, 10, -4 },
              { 2297, 10, -4 },
              { -14761, 10, -4 },
              { 12573, 10, -4 },
              { -4223, 10, -4 },
              { 16296, 10, -4 },
              { 10052, 10, -4 },
              { -3562, 10, -4 },
              { 13703, 10, -4 },
              { -6936, 10, -4 },
              { -13238, 10, -4 },
              { -14179, 10, -4 },
              { 9175, 10, -4 },
              { -7871, 10, -4 },
              { -6596, 10, -4 },
              { 10771, 10, -4 },
              { -1162, 10, -3 },
              { 348, 10, -4 },
              { -7859, 10, -4 },
              { 9421, 10, -4 },
              { -1624, 10, -4 },
              { 15402, 10, -4 },
              { 16039, 10, -4 },
              { 18691, 10, -4 },
              { 6867, 10, -4 },
              { -10648, 10, -4 },
              { 11923, 10, -4 },
              { -5235, 10, -4 },
              { 721, 10, -3 },
              { -10019, 10, -4 },
              { -7187, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "038500B500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 66439, 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 { 40664, 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 {
                  "10316853 100 18409731742565852601",
                  "108634 29 18270689671155262974",
                  "10864689 126 18122348978305121127",
                  "1100329 8 18410854339146998350",
                  "13402501 40 18411699855051791864",
                  "13561361 72 18335979869639218035",
                  "14251764 38 18337949120539300311",
                  "144659 178 18263083365573366093",
                  "14647877 51 18268710691742609979",
                  "15110567 62 18194965136702610537",
                  "15483637 11 18337953510502291707",
                  "17093844 170 18413101741573893528",
                  "19930381 70 17905607705408337585",
                  "20645477 70 18334853905356241536",
                  "21304304 249 18265885857888216738",
                  "3014063 31 17978227493401059555",
                  "338550 245 18335140946472696965",
                  "463206 1 18413385432279195901"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 41456, 10, -2 },
                  { 1132, 10, -2 },
                  { 654, 10, -2 },
                  { 84, 10, -2 },
                  { 342, 10, -2 },
                  { 306, 10, -2 },
                  { 4, 10, -2 },
                  { 5, 10, -2 },
                  { -153, 10, -2 },
                  { 646, 10, -2 },
                  { 75, 10, -2 },
                  { -37, 10, -2 },
                  { -2, 10, -2 },
                  { 202, 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 { 765114, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2603, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              39,
              139,
              58,
              52,
              69,
              68,
              21,
              7,
              15,
              71,
              19,
              141,
              27,
              3,
              115,
              40,
              120,
              34,
              64,
              114,
              2,
              18,
              75,
              92,
              137,
              41,
              96,
              135,
              29,
              45,
              116,
              57,
              126,
              13,
              72,
              108,
              150,
              9,
              106,
              89,
              35,
              90,
              24,
              134,
              85,
              88,
              94,
              105,
              99,
              5,
              73,
              91,
              83,
              113,
              140,
              77,
              76,
              132,
              33,
              102,
              119,
              6,
              60,
              97,
              20,
              109,
              149,
              80,
              104,
              26,
              123,
              54,
              98,
              127,
              118,
              4,
              133,
              48,
              50,
              32,
              65,
              124,
              12,
              8,
              16,
              122,
              49,
              112,
              38,
              36,
              151,
              148,
              146,
              107,
              110,
              23,
              79,
              51,
              14,
              30,
              129,
              67,
              84,
              74,
              42,
              37,
              145,
              11,
              53,
              101,
              59,
              131,
              47,
              78,
              28,
              82,
              55,
              143,
              111,
              22,
              46,
              25,
              43,
              44,
              136,
              61,
              62,
              95,
              130,
              100,
              117,
              121,
              128,
              17,
              125,
              56,
              144,
              81,
              10,
              87,
              138,
              63,
              31,
              147,
              93,
              103,
              142,
              66,
              86,
              70
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "13",
          "1 -0.68",
          "11 0.42",
          "14 0.14",
          "17 -0.29",
          "18 -0.29",
          "19 0.06",
          "2 -0.65",
          "21 0.66",
          "3 -0.57",
          "47 0.15",
          "48 0.15",
          "54 0.4",
          "55 0.5"
        }
      },
      {
        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 { 15, 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 {
          "8",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 20 hydrophobe",
          "1 3 acceptor",
          "3 2 3 21 anion",
          "3 4 5 6 hydrophobe",
          "3 7 12 16 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}