PC-Compounds ::= {
  {
    id {
      id cid 53383241
    },
    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
      },
      element {
        o,
        o,
        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,
        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,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        32,
        32,
        33,
        33,
        34
      },
      aid2 {
        11,
        13,
        7,
        9,
        13,
        8,
        10,
        11,
        16,
        37,
        30,
        31,
        8,
        11,
        35,
        12,
        10,
        14,
        15,
        19,
        20,
        17,
        18,
        36,
        21,
        38,
        22,
        39,
        40,
        25,
        26,
        21,
        41,
        23,
        42,
        24,
        43,
        44,
        28,
        29,
        27,
        45,
        27,
        46,
        30,
        47,
        31,
        48,
        49,
        32,
        50,
        33,
        51,
        52,
        53,
        34,
        54,
        34,
        55,
        56
      },
      order {
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 3,
        top 8,
        bottom 11,
        below 35,
        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
        },
        conformers {
          {
            x {
              { 137, 10, -4 },
              { 5128, 10, -4 },
              { 11051, 10, -4 },
              { 31733, 10, -4 },
              { -9488, 10, -4 },
              { -28538, 10, -4 },
              { 818, 10, -3 },
              { 20861, 10, -4 },
              { 22211, 10, -4 },
              { 31998, 10, -4 },
              { -734, 10, -4 },
              { 2071, 10, -3 },
              { 3438, 10, -4 },
              { 23579, 10, -4 },
              { 42932, 10, -4 },
              { -18965, 10, -4 },
              { -7584, 10, -4 },
              { 34497, 10, -4 },
              { 17724, 10, -4 },
              { 23573, 10, -4 },
              { 44181, 10, -4 },
              { -32125, 10, -4 },
              { 176, 10, -2 },
              { 2345, 10, -3 },
              { -20351, 10, -4 },
              { -5282, 10, -4 },
              { 20463, 10, -4 },
              { -34293, 10, -4 },
              { -42183, 10, -4 },
              { -30392, 10, -4 },
              { -15998, 10, -4 },
              { -46522, 10, -4 },
              { -54411, 10, -4 },
              { -56581, 10, -4 },
              { 28, 10, -2 },
              { 16094, 10, -4 },
              { -9435, 10, -4 },
              { 50611, 10, -4 },
              { -14705, 10, -4 },
              { -20299, 10, -4 },
              { 3535, 10, -3 },
              { 1555, 10, -3 },
              { 25879, 10, -4 },
              { 52675, 10, -4 },
              { 15291, 10, -4 },
              { 25671, 10, -4 },
              { -22483, 10, -4 },
              { 4561, 10, -4 },
              { 20368, 10, -4 },
              { -26557, 10, -4 },
              { -40605, 10, -4 },
              { -40523, 10, -4 },
              { -14725, 10, -4 },
              { -4821, 10, -3 },
              { -62238, 10, -4 },
              { -66099, 10, -4 }
            },
            y {
              { -8791, 10, -4 },
              { -3204, 10, -3 },
              { -13184, 10, -4 },
              { 3241, 10, -4 },
              { 10963, 10, -4 },
              { -126, 10, -4 },
              { 838, 10, -4 },
              { 8852, 10, -4 },
              { -19146, 10, -4 },
              { -10665, 10, -4 },
              { 253, 10, -4 },
              { 23684, 10, -4 },
              { -20399, 10, -4 },
              { -33016, 10, -4 },
              { -1615, 10, -3 },
              { 12859, 10, -4 },
              { -13428, 10, -4 },
              { -38349, 10, -4 },
              { 28967, 10, -4 },
              { 32218, 10, -4 },
              { -29927, 10, -4 },
              { 6231, 10, -4 },
              { 42785, 10, -4 },
              { 46035, 10, -4 },
              { -13546, 10, -4 },
              { -6667, 10, -4 },
              { 51318, 10, -4 },
              { -6975, 10, -4 },
              { 13283, 10, -4 },
              { -6803, 10, -4 },
              { -233, 10, -4 },
              { -1313, 10, -3 },
              { 7128, 10, -4 },
              { -6078, 10, -4 },
              { 5678, 10, -4 },
              { -40069, 10, -4 },
              { 17864, 10, -4 },
              { -9641, 10, -4 },
              { 8985, 10, -4 },
              { 23652, 10, -4 },
              { -491, 10, -2 },
              { 22439, 10, -4 },
              { 28226, 10, -4 },
              { -34062, 10, -4 },
              { 46899, 10, -4 },
              { 52681, 10, -4 },
              { -18731, 10, -4 },
              { -6365, 10, -4 },
              { 62077, 10, -4 },
              { -12585, 10, -4 },
              { 23568, 10, -4 },
              { -6597, 10, -4 },
              { 519, 10, -3 },
              { -23414, 10, -4 },
              { 12613, 10, -4 },
              { -10872, 10, -4 }
            },
            z {
              { -18962, 10, -4 },
              { 18019, 10, -4 },
              { 5017, 10, -4 },
              { -55, 10, -2 },
              { -11272, 10, -4 },
              { 34058, 10, -4 },
              { 1381, 10, -4 },
              { -1213, 10, -4 },
              { -1765, 10, -4 },
              { -7227, 10, -4 },
              { -10696, 10, -4 },
              { 832, 10, -4 },
              { 14425, 10, -4 },
              { -3438, 10, -4 },
              { -14087, 10, -4 },
              { -22015, 10, -4 },
              { 21198, 10, -4 },
              { -10328, 10, -4 },
              { 13391, 10, -4 },
              { -9822, 10, -4 },
              { -15644, 10, -4 },
              { -19135, 10, -4 },
              { 15297, 10, -4 },
              { -7918, 10, -4 },
              { 1569, 10, -3 },
              { 33129, 10, -4 },
              { 4641, 10, -4 },
              { -23066, 10, -4 },
              { -12527, 10, -4 },
              { 22449, 10, -4 },
              { 39109, 10, -4 },
              { -20389, 10, -4 },
              { -9851, 10, -4 },
              { -13783, 10, -4 },
              { 9559, 10, -4 },
              { -9, 10, -4 },
              { -3817, 10, -4 },
              { -18207, 10, -4 },
              { -31347, 10, -4 },
              { -23365, 10, -4 },
              { -11628, 10, -4 },
              { 21804, 10, -4 },
              { -19665, 10, -4 },
              { -20996, 10, -4 },
              { 2508, 10, -3 },
              { -16216, 10, -4 },
              { 6405, 10, -4 },
              { 37678, 10, -4 },
              { 6124, 10, -4 },
              { -28235, 10, -4 },
              { -939, 10, -3 },
              { 18574, 10, -4 },
              { 48421, 10, -4 },
              { -23448, 10, -4 },
              { -4694, 10, -4 },
              { -11692, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "032E904900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1172281, 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 { 50779, 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 {
                  "10032420 55 17532636945864589269",
                  "10165383 225 17543670815891476676",
                  "11578080 2 17970369193687700097",
                  "11582403 64 17611159930034853304",
                  "12156800 1 16466092340555067923",
                  "12166972 35 17632002071252208647",
                  "12655364 131 17988079019698841504",
                  "12788726 201 16970800625771243117",
                  "13009979 54 17132117900870118031",
                  "13911987 19 18337972155408823358",
                  "14415360 78 17909285902922555204",
                  "14856354 85 14259908782205909830",
                  "15629462 23 17832431895102296970",
                  "15775530 1 18042417987553435740",
                  "161222 619 17607807506819906541",
                  "17980427 26 17912399637646294136",
                  "19319366 153 16741146749164753213",
                  "238 59 18409726296056762740",
                  "24941158 1 18339365261430005793",
                  "35225 105 16596138083390051313",
                  "3552219 110 17418088772823149882",
                  "376196 1 17755829220701045597",
                  "508180 173 18263079908155886233",
                  "6376802 137 17612283296322857418",
                  "70251023 43 18413101745705077269",
                  "9981440 41 17835502096613231800"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 66804, 10, -2 },
                  { 863, 10, -2 },
                  { 549, 10, -2 },
                  { 341, 10, -2 },
                  { 952, 10, -2 },
                  { 589, 10, -2 },
                  { -35, 10, -1 },
                  { -272, 10, -2 },
                  { 641, 10, -2 },
                  { -948, 10, -2 },
                  { 23, 10, -2 },
                  { 363, 10, -2 },
                  { -81, 10, -2 },
                  { 173, 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 { 1478716, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3519, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              20,
              46,
              64,
              7,
              41,
              44,
              30,
              62,
              59,
              57,
              2,
              19,
              34,
              55,
              61,
              24,
              43,
              49,
              18,
              50,
              53,
              25,
              39,
              29,
              4,
              52,
              51,
              54,
              48,
              58,
              63,
              65,
              47,
              21,
              11,
              9,
              42,
              37,
              26,
              15,
              12,
              56,
              40,
              38,
              22,
              23,
              17,
              32,
              3,
              10,
              28,
              33,
              60,
              35,
              27,
              31,
              13,
              16,
              36,
              8,
              45,
              14,
              5,
              6
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "53",
          "1 -0.57",
          "10 0.18",
          "11 0.57",
          "12 0.09",
          "13 0.54",
          "14 -0.15",
          "15 -0.15",
          "16 0.44",
          "17 0.09",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.14",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.48",
          "30 0.16",
          "31 0.16",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "36 0.15",
          "37 0.37",
          "38 0.15",
          "4 -0.63",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.73",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "6 -0.62",
          "7 0.42",
          "8 0.3",
          "9 0.12"
        }
      },
      {
        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 { 74, 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 {
          "10",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "6 12 19 20 23 24 27 rings",
          "6 22 28 29 32 33 34 rings",
          "6 3 4 7 8 9 10 rings",
          "6 6 17 25 26 30 31 rings",
          "6 9 10 14 15 18 21 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 5
    }
  }
}