PC-Compounds ::= {
  {
    id {
      id cid 57304727
    },
    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
      },
      element {
        s,
        s,
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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,
        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,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        32,
        33,
        35,
        37,
        38,
        38,
        38,
        40
      },
      aid2 {
        20,
        28,
        29,
        34,
        35,
        36,
        14,
        23,
        22,
        31,
        53,
        30,
        31,
        37,
        39,
        40,
        20,
        22,
        26,
        21,
        30,
        50,
        32,
        33,
        36,
        34,
        37,
        38,
        18,
        34,
        39,
        58,
        36,
        40,
        59,
        21,
        41,
        22,
        42,
        24,
        25,
        43,
        25,
        44,
        45,
        46,
        47,
        27,
        31,
        28,
        29,
        48,
        49,
        51,
        52,
        32,
        33,
        35,
        54,
        39,
        55,
        56,
        57,
        60
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 20,
        above 1,
        top 21,
        bottom 12,
        below 41,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 13,
        top 20,
        bottom 22,
        below 42,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 14,
        ltop -1,
        lbottom 4,
        right 32,
        rtop 30,
        rbottom 33,
        parity any,
        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,
          56,
          57,
          58,
          59,
          60
        },
        conformers {
          {
            x {
              { -8322, 10, -4 },
              { -54015, 10, -4 },
              { 51117, 10, -4 },
              { 63942, 10, -4 },
              { -271, 10, -4 },
              { -21649, 10, -4 },
              { 3143, 10, -3 },
              { -38108, 10, -4 },
              { -99318, 10, -4 },
              { -101617, 10, -4 },
              { 94135, 10, -4 },
              { -8752, 10, -4 },
              { 22986, 10, -4 },
              { 52256, 10, -4 },
              { 6372, 10, -3 },
              { -7805, 10, -3 },
              { -69786, 10, -4 },
              { -80978, 10, -4 },
              { 77188, 10, -4 },
              { 43, 10, -4 },
              { 9642, 10, -4 },
              { -42, 10, -4 },
              { 70632, 10, -4 },
              { 85264, 10, -4 },
              { 80805, 10, -4 },
              { -21529, 10, -4 },
              { -28019, 10, -4 },
              { -22092, 10, -4 },
              { -41894, 10, -4 },
              { 3244, 10, -3 },
              { -28214, 10, -4 },
              { 4542, 10, -3 },
              { 50193, 10, -4 },
              { -6861, 10, -3 },
              { 41802, 10, -4 },
              { 65384, 10, -4 },
              { -89946, 10, -4 },
              { -76164, 10, -4 },
              { -91369, 10, -4 },
              { 90344, 10, -4 },
              { 3745, 10, -4 },
              { 10042, 10, -4 },
              { 64995, 10, -4 },
              { 89888, 10, -4 },
              { 89303, 10, -4 },
              { 81822, 10, -4 },
              { 82449, 10, -4 },
              { -18609, 10, -4 },
              { -29722, 10, -4 },
              { 25622, 10, -4 },
              { -42752, 10, -4 },
              { -43932, 10, -4 },
              { -25786, 10, -4 },
              { 30999, 10, -4 },
              { -67122, 10, -4 },
              { -84639, 10, -4 },
              { -75013, 10, -4 },
              { -81362, 10, -4 },
              { 7616, 10, -3 },
              { 97462, 10, -4 }
            },
            y {
              { 3641, 10, -4 },
              { -1353, 10, -4 },
              { 34213, 10, -4 },
              { -11011, 10, -4 },
              { -32204, 10, -4 },
              { -17361, 10, -4 },
              { 2379, 10, -4 },
              { -23887, 10, -4 },
              { -4237, 10, -4 },
              { 21873, 10, -4 },
              { 1569, 10, -3 },
              { -11181, 10, -4 },
              { -11806, 10, -4 },
              { -13794, 10, -4 },
              { 1277, 10, -3 },
              { -3147, 10, -4 },
              { 18316, 10, -4 },
              { 23847, 10, -4 },
              { 31543, 10, -4 },
              { -2028, 10, -4 },
              { -14015, 10, -4 },
              { -2146, 10, -3 },
              { -23731, 10, -4 },
              { -23028, 10, -4 },
              { -27609, 10, -4 },
              { -8194, 10, -4 },
              { 2431, 10, -4 },
              { 11263, 10, -4 },
              { 6878, 10, -4 },
              { -3821, 10, -4 },
              { -17384, 10, -4 },
              { -302, 10, -3 },
              { 10265, 10, -4 },
              { 545, 10, -3 },
              { 20684, 10, -4 },
              { 25082, 10, -4 },
              { 1996, 10, -4 },
              { -17661, 10, -4 },
              { 16896, 10, -4 },
              { 26715, 10, -4 },
              { 6015, 10, -4 },
              { -18704, 10, -4 },
              { -31657, 10, -4 },
              { -13266, 10, -4 },
              { -30465, 10, -4 },
              { -38126, 10, -4 },
              { -20929, 10, -4 },
              { 20663, 10, -4 },
              { 13736, 10, -4 },
              { -16245, 10, -4 },
              { 17768, 10, -4 },
              { 4446, 10, -4 },
              { -23383, 10, -4 },
              { 21073, 10, -4 },
              { -19873, 10, -4 },
              { -22685, 10, -4 },
              { -21542, 10, -4 },
              { 33967, 10, -4 },
              { 41116, 10, -4 },
              { 3462, 10, -3 }
            },
            z {
              { 24713, 10, -4 },
              { 11008, 10, -4 },
              { -8515, 10, -4 },
              { -5182, 10, -4 },
              { -3817, 10, -4 },
              { -21913, 10, -4 },
              { 22517, 10, -4 },
              { -7438, 10, -4 },
              { -11019, 10, -4 },
              { -1006, 10, -3 },
              { -3349, 10, -4 },
              { 2686, 10, -4 },
              { 5827, 10, -4 },
              { 2025, 10, -4 },
              { -1475, 10, -4 },
              { -1145, 10, -4 },
              { 4987, 10, -4 },
              { -14, 10, -4 },
              { -8332, 10, -4 },
              { 9728, 10, -4 },
              { 11345, 10, -4 },
              { 1715, 10, -4 },
              { -7251, 10, -4 },
              { -10498, 10, -4 },
              { 3077, 10, -4 },
              { -812, 10, -4 },
              { 4516, 10, -4 },
              { 15472, 10, -4 },
              { 55, 10, -3 },
              { 12052, 10, -4 },
              { -10144, 10, -4 },
              { 4458, 10, -4 },
              { -231, 10, -4 },
              { 4394, 10, -4 },
              { -3586, 10, -4 },
              { -5768, 10, -4 },
              { -6184, 10, -4 },
              { -172, 10, -3 },
              { -5576, 10, -4 },
              { -7042, 10, -4 },
              { 3247, 10, -4 },
              { 21249, 10, -4 },
              { -12061, 10, -4 },
              { -11268, 10, -4 },
              { -17255, 10, -4 },
              { 5447, 10, -4 },
              { 11442, 10, -4 },
              { 11051, 10, -4 },
              { 22924, 10, -4 },
              { -2941, 10, -4 },
              { 1417, 10, -4 },
              { -9937, 10, -4 },
              { -2846, 10, -3 },
              { -3452, 10, -4 },
              { -7471, 10, -4 },
              { -6456, 10, -4 },
              { 8446, 10, -4 },
              { 67, 10, -3 },
              { -11604, 10, -4 },
              { -9972, 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 "036A669700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 969797, 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 { 81529, 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 {
                  "10625338 86 16081365254789642429",
                  "11135609 127 18341612647109210136",
                  "12522641 24 17531519876569302138",
                  "12664476 115 17385444302648202142",
                  "13811026 1 18186804690102199913",
                  "150020 25 18113059337700681827",
                  "15064981 194 17826243075104627654",
                  "15064986 266 18335986466683390275",
                  "15198563 99 16056887888826508105",
                  "1577012 14 18341612655208547342",
                  "15840311 113 18260550021588174508",
                  "16994733 274 18113894996676734009",
                  "1754911 235 18333448729837893373",
                  "17686467 74 17530684321838450525",
                  "21033648 29 17022907882751107354",
                  "21792965 169 18201174182428855040",
                  "23576562 1 18128248086217538333",
                  "249057 3 18201436952702055534",
                  "4516262 110 18333732442455739312",
                  "4625314 4 18335420167029563299"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 74793, 10, -2 },
                  { 3519, 10, -2 },
                  { 359, 10, -2 },
                  { 144, 10, -2 },
                  { 235, 10, -1 },
                  { 79, 10, -2 },
                  { -53, 10, -2 },
                  { 155, 10, -1 },
                  { 1337, 10, -2 },
                  { -719, 10, -2 },
                  { 135, 10, -2 },
                  { 42, 10, -2 },
                  { -1, 10, -1 },
                  { -11, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1562692, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4253, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              53,
              148,
              117,
              137,
              109,
              48,
              30,
              150,
              108,
              22,
              102,
              11,
              125,
              14,
              143,
              91,
              12,
              51,
              49,
              142,
              74,
              52,
              98,
              156,
              67,
              111,
              114,
              65,
              10,
              45,
              145,
              112,
              133,
              59,
              83,
              55,
              33,
              149,
              73,
              50,
              85,
              75,
              84,
              105,
              60,
              157,
              31,
              101,
              140,
              69,
              78,
              141,
              18,
              131,
              121,
              76,
              41,
              82,
              8,
              97,
              88,
              127,
              81,
              87,
              44,
              92,
              32,
              136,
              27,
              130,
              126,
              28,
              153,
              46,
              100,
              70,
              89,
              79,
              147,
              118,
              4,
              15,
              124,
              34,
              57,
              158,
              107,
              36,
              9,
              21,
              110,
              154,
              20,
              139,
              144,
              152,
              23,
              7,
              94,
              63,
              40,
              93,
              123,
              120,
              19,
              119,
              56,
              37,
              58,
              146,
              128,
              47,
              122,
              116,
              104,
              43,
              77,
              135,
              103,
              138,
              99,
              113,
              54,
              6,
              25,
              16,
              129,
              155,
              66,
              95,
              39,
              38,
              80,
              29,
              86,
              26,
              24,
              61,
              13,
              151,
              17,
              68,
              134,
              71,
              35,
              2,
              90,
              72,
              106,
              96,
              115,
              5,
              132,
              64,
              62,
              3,
              42
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "51",
          "1 -0.45",
          "10 -0.57",
          "11 -0.57",
          "12 -0.39",
          "13 -0.65",
          "14 -0.51",
          "15 -0.57",
          "16 -0.42",
          "17 -0.51",
          "18 -0.37",
          "19 -0.49",
          "2 -0.37",
          "20 0.44",
          "21 0.28",
          "22 0.58",
          "23 0.05",
          "24 -0.2",
          "25 -0.2",
          "26 0.12",
          "27 -0.28",
          "28 0.37",
          "29 0.37",
          "3 -0.08",
          "30 0.63",
          "31 0.71",
          "32 0.54",
          "33 0.14",
          "34 0.65",
          "35 -0.11",
          "36 0.44",
          "37 0.63",
          "38 0.3",
          "39 0.63",
          "4 -0.09",
          "40 0.57",
          "43 0.1",
          "44 0.1",
          "45 0.1",
          "46 0.1",
          "47 0.1",
          "5 -0.57",
          "50 0.37",
          "53 0.5",
          "54 0.15",
          "58 0.37",
          "59 0.37",
          "6 -0.65",
          "60 0.06",
          "7 -0.57",
          "8 -0.57",
          "9 -0.57"
        }
      },
      {
        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 { 132, 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 {
          "16",
          "1 10 acceptor",
          "1 11 acceptor",
          "1 13 donor",
          "1 14 acceptor",
          "1 18 donor",
          "1 19 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "3 6 8 31 anion",
          "4 12 20 21 22 rings",
          "5 3 15 33 35 36 rings",
          "6 1 12 20 26 27 28 rings",
          "6 16 17 18 34 37 39 rings"
        }
      }
    },
    count {
      heavy-atom 40,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 42
    }
  }
}