PC-Compounds ::= {
  {
    id {
      id cid 60184570
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        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,
        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,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        29,
        30,
        30,
        31,
        32,
        32,
        32,
        33,
        33,
        33
      },
      aid2 {
        2,
        3,
        6,
        19,
        16,
        57,
        28,
        9,
        11,
        14,
        18,
        28,
        32,
        33,
        10,
        13,
        34,
        12,
        14,
        12,
        35,
        36,
        15,
        16,
        37,
        38,
        17,
        18,
        39,
        40,
        41,
        20,
        25,
        28,
        42,
        43,
        44,
        22,
        45,
        22,
        23,
        29,
        30,
        24,
        46,
        47,
        26,
        48,
        49,
        31,
        50,
        27,
        51,
        52,
        29,
        53,
        54,
        55,
        31,
        56,
        58,
        59,
        60,
        61,
        62,
        63,
        64
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 6,
        top 10,
        bottom 13,
        below 34,
        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
        },
        conformers {
          {
            x {
              { 47355, 10, -4 },
              { 59167, 10, -4 },
              { 4126, 10, -3 },
              { 3761, 10, -4 },
              { 1657, 10, -3 },
              { 3545, 10, -3 },
              { 2458, 10, -4 },
              { -1306, 10, -4 },
              { 2178, 10, -3 },
              { 17048, 10, -4 },
              { 39348, 10, -4 },
              { 27054, 10, -4 },
              { 12831, 10, -4 },
              { 4985, 10, -4 },
              { 24965, 10, -4 },
              { 12382, 10, -4 },
              { -5847, 10, -4 },
              { 12478, 10, -4 },
              { 50968, 10, -4 },
              { -18177, 10, -4 },
              { -41762, 10, -4 },
              { -28647, 10, -4 },
              { -4205, 10, -3 },
              { -5609, 10, -3 },
              { -3988, 10, -4 },
              { -66173, 10, -4 },
              { -66548, 10, -4 },
              { 9393, 10, -4 },
              { -52986, 10, -4 },
              { -26787, 10, -4 },
              { -14459, 10, -4 },
              { -4902, 10, -4 },
              { -9528, 10, -4 },
              { 22632, 10, -4 },
              { 42099, 10, -4 },
              { 47578, 10, -4 },
              { 266, 10, -3 },
              { 16587, 10, -4 },
              { 32688, 10, -4 },
              { 8407, 10, -4 },
              { 22223, 10, -4 },
              { 41868, 10, -4 },
              { 56287, 10, -4 },
              { 57542, 10, -4 },
              { -19625, 10, -4 },
              { -38001, 10, -4 },
              { -35565, 10, -4 },
              { -59097, 10, -4 },
              { -55994, 10, -4 },
              { 549, 10, -3 },
              { -76157, 10, -4 },
              { -63457, 10, -4 },
              { -72623, 10, -4 },
              { -71485, 10, -4 },
              { -52582, 10, -4 },
              { -34809, 10, -4 },
              { 3608, 10, -4 },
              { -13016, 10, -4 },
              { -3613, 10, -4 },
              { 1414, 10, -4 },
              { -15353, 10, -4 },
              { -18181, 10, -4 },
              { -4001, 10, -4 },
              { -12989, 10, -4 }
            },
            y {
              { 2394, 10, -3 },
              { 22275, 10, -4 },
              { 36961, 10, -4 },
              { 26705, 10, -4 },
              { -48545, 10, -4 },
              { 12879, 10, -4 },
              { -18931, 10, -4 },
              { -46136, 10, -4 },
              { 13725, 10, -4 },
              { -452, 10, -4 },
              { -1655, 10, -4 },
              { -9206, 10, -4 },
              { 22662, 10, -4 },
              { -5639, 10, -4 },
              { -22845, 10, -4 },
              { 18052, 10, -4 },
              { 2486, 10, -4 },
              { -27145, 10, -4 },
              { 17285, 10, -4 },
              { 244, 10, -3 },
              { 10254, 10, -4 },
              { 10298, 10, -4 },
              { 1456, 10, -3 },
              { 1812, 10, -3 },
              { 1039, 10, -3 },
              { 7504, 10, -4 },
              { 601, 10, -3 },
              { -41344, 10, -4 },
              { 6423, 10, -4 },
              { 18202, 10, -4 },
              { 18245, 10, -4 },
              { -6024, 10, -3 },
              { -37278, 10, -4 },
              { 17681, 10, -4 },
              { -3839, 10, -4 },
              { -4324, 10, -4 },
              { 23402, 10, -4 },
              { 3297, 10, -3 },
              { -29732, 10, -4 },
              { 7905, 10, -4 },
              { 18477, 10, -4 },
              { 16253, 10, -4 },
              { 7817, 10, -4 },
              { 24453, 10, -4 },
              { -3739, 10, -4 },
              { 646, 10, -3 },
              { 23287, 10, -4 },
              { 27863, 10, -4 },
              { 19094, 10, -4 },
              { 10483, 10, -4 },
              { 10073, 10, -4 },
              { -21, 10, -2 },
              { 14048, 10, -4 },
              { -3441, 10, -4 },
              { 3413, 10, -4 },
              { 24432, 10, -4 },
              { 23541, 10, -4 },
              { 24385, 10, -4 },
              { -63941, 10, -4 },
              { -66089, 10, -4 },
              { -6131, 10, -3 },
              { -3414, 10, -3 },
              { -28503, 10, -4 },
              { -42696, 10, -4 }
            },
            z {
              { 312, 10, -4 },
              { 8552, 10, -4 },
              { -1559, 10, -4 },
              { 2904, 10, -3 },
              { -9101, 10, -4 },
              { 533, 10, -3 },
              { -5935, 10, -4 },
              { 5767, 10, -4 },
              { -1135, 10, -4 },
              { -1768, 10, -4 },
              { 6227, 10, -4 },
              { 238, 10, -3 },
              { 7321, 10, -4 },
              { -5873, 10, -4 },
              { 2451, 10, -4 },
              { 21782, 10, -4 },
              { -10847, 10, -4 },
              { -1785, 10, -4 },
              { -1575, 10, -3 },
              { -4322, 10, -4 },
              { -2208, 10, -4 },
              { -914, 10, -3 },
              { 12286, 10, -4 },
              { 17252, 10, -4 },
              { -2219, 10, -3 },
              { 1304, 10, -3 },
              { -216, 10, -3 },
              { -2023, 10, -4 },
              { -8595, 10, -4 },
              { -20483, 10, -4 },
              { -27009, 10, -4 },
              { 6161, 10, -4 },
              { 13983, 10, -4 },
              { -11296, 10, -4 },
              { 16594, 10, -4 },
              { -397, 10, -4 },
              { 3374, 10, -4 },
              { 7131, 10, -4 },
              { 5661, 10, -4 },
              { 2273, 10, -3 },
              { 26543, 10, -4 },
              { -21651, 10, -4 },
              { -14914, 10, -4 },
              { -20757, 10, -4 },
              { 4523, 10, -4 },
              { 18484, 10, -4 },
              { 13752, 10, -4 },
              { 13195, 10, -4 },
              { 28167, 10, -4 },
              { -27516, 10, -4 },
              { 16755, 10, -4 },
              { 17607, 10, -4 },
              { -6491, 10, -4 },
              { -4696, 10, -4 },
              { -19039, 10, -4 },
              { -24364, 10, -4 },
              { 38234, 10, -4 },
              { -35851, 10, -4 },
              { 16372, 10, -4 },
              { -573, 10, -4 },
              { 3118, 10, -4 },
              { 8073, 10, -4 },
              { 17401, 10, -4 },
              { 22841, 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 "039657FA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 889256, 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 { 50845, 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 {
                  "10074138 170 17825373335362803938",
                  "10165383 225 18409448128553659996",
                  "10190108 129 18123495820072234864",
                  "10674148 151 17418102018724090156",
                  "10794284 68 16957638818999122222",
                  "11421498 54 18200875067415292633",
                  "114674 6 17970917661396807411",
                  "11578080 2 17979631561783106144",
                  "11828532 37 12247384723501629117",
                  "12107183 9 17407688307731388849",
                  "12160290 23 17618746552003821734",
                  "12597179 24 18333736839969507467",
                  "13533116 47 18341610353564778595",
                  "13583140 156 18129647609895541629",
                  "13782708 43 17678175992697892514",
                  "14028597 1 17988642939771299344",
                  "14341114 328 17917993854778434037",
                  "14415360 78 18124858291152128365",
                  "14790565 3 18410855511932091916",
                  "15403338 16 18057603171326344153",
                  "15775530 1 17391340815487522773",
                  "19319366 153 18343576335092772652",
                  "1979834 28 18114474387548647573",
                  "21120745 212 17325780669428701340",
                  "21133410 38 18342182168410866171",
                  "21796203 349 17905340524257712723",
                  "22223350 30 18124568007813653032",
                  "23559900 14 17461159842727199799",
                  "23845131 108 18337946904547223899",
                  "3178227 256 18336265618488508202",
                  "3737641 26 18049727321827720767",
                  "4058900 60 18340217318554199281",
                  "508180 173 16271652290322123880",
                  "563151 40 18341899635684855935",
                  "57527295 17 17559102397647925004",
                  "57527573 199 17558240358867171168",
                  "621550 34 18261107414260012253",
                  "6442390 28 18336825380932312510",
                  "6523845 18 18334862710492321076",
                  "6691757 9 18050533461862384168",
                  "7288768 16 17698131261543976265",
                  "7399639 24 18114454561810641917",
                  "86090 222 17534368673090991459",
                  "9777508 108 18195240255180496843"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 64455, 10, -2 },
                  { 1174, 10, -2 },
                  { 613, 10, -2 },
                  { 202, 10, -2 },
                  { 1337, 10, -2 },
                  { 131, 10, -1 },
                  { 5, 10, -2 },
                  { -116, 10, -1 },
                  { 265, 10, -2 },
                  { -509, 10, -2 },
                  { 11, 10, -1 },
                  { 113, 10, -2 },
                  { -173, 10, -2 },
                  { 54, 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 { 1368974, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3637, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              57,
              54,
              56,
              45,
              29,
              35,
              58,
              15,
              16,
              31,
              39,
              18,
              44,
              42,
              48,
              55,
              34,
              50,
              11,
              51,
              28,
              36,
              37,
              40,
              49,
              25,
              12,
              41,
              30,
              14,
              19,
              52,
              53,
              46,
              21,
              24,
              38,
              26,
              47,
              7,
              32,
              10,
              27,
              6,
              8,
              4,
              43,
              33,
              17,
              23,
              22,
              20,
              13,
              9,
              5,
              3,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "36",
          "1 1.33",
          "10 -0.14",
          "11 0.5",
          "12 -0.14",
          "14 0.31",
          "15 -0.15",
          "16 0.28",
          "18 0.4",
          "19 0.11",
          "2 -0.65",
          "20 -0.15",
          "21 -0.17",
          "22 0.03",
          "23 0.14",
          "25 -0.15",
          "27 0.14",
          "28 0.54",
          "29 -0.29",
          "3 -0.65",
          "30 -0.15",
          "31 -0.15",
          "32 0.3",
          "33 0.3",
          "39 0.15",
          "4 -0.68",
          "45 0.15",
          "5 -0.57",
          "50 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.4",
          "58 0.15",
          "6 -0.85",
          "7 -0.62",
          "8 -0.66",
          "9 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 { 84, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 7 acceptor",
          "5 6 9 10 11 12 rings",
          "6 17 20 22 25 30 31 rings",
          "6 21 23 24 26 27 29 rings",
          "6 7 10 12 14 15 18 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}