PC-Compounds ::= {
  {
    id {
      id cid 10114
    },
    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,
        77,
        78,
        79,
        80
      },
      element {
        o,
        o,
        o,
        o,
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        33
      },
      aid2 {
        21,
        79,
        19,
        34,
        80,
        34,
        7,
        8,
        10,
        20,
        7,
        9,
        17,
        22,
        19,
        35,
        11,
        16,
        24,
        12,
        13,
        36,
        12,
        37,
        38,
        14,
        26,
        39,
        40,
        21,
        30,
        31,
        15,
        25,
        41,
        18,
        27,
        32,
        18,
        42,
        43,
        23,
        44,
        45,
        46,
        47,
        26,
        48,
        49,
        50,
        23,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        28,
        60,
        61,
        62,
        29,
        63,
        64,
        29,
        33,
        34,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        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,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 7,
        top 10,
        bottom 8,
        below 20,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 7,
        top 17,
        bottom 9,
        below 22,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 5,
        top 6,
        bottom 19,
        below 35,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 5,
        top 11,
        bottom 16,
        below 24,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 6,
        top 12,
        bottom 13,
        below 36,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 11,
        top 15,
        bottom 25,
        below 41,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 14,
        top 18,
        bottom 27,
        below 32,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 1,
        top 23,
        bottom 13,
        below 51,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 28,
        above 25,
        top 29,
        bottom 33,
        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,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79,
          80
        },
        conformers {
          {
            x {
              { 67804, 10, -4 },
              { 10941, 10, -4 },
              { -49223, 10, -4 },
              { -63557, 10, -4 },
              { 9135, 10, -4 },
              { 30796, 10, -4 },
              { 15167, 10, -4 },
              { -5336, 10, -4 },
              { 35675, 10, -4 },
              { 189, 10, -2 },
              { -13611, 10, -4 },
              { 30407, 10, -4 },
              { 50793, 10, -4 },
              { -28832, 10, -4 },
              { -35425, 10, -4 },
              { -13134, 10, -4 },
              { 35017, 10, -4 },
              { -28126, 10, -4 },
              { 6592, 10, -4 },
              { 7016, 10, -4 },
              { 53896, 10, -4 },
              { 36649, 10, -4 },
              { 49749, 10, -4 },
              { -3362, 10, -4 },
              { -32535, 10, -4 },
              { -8099, 10, -4 },
              { -50491, 10, -4 },
              { -47633, 10, -4 },
              { -53637, 10, -4 },
              { 60703, 10, -4 },
              { 53132, 10, -4 },
              { -34706, 10, -4 },
              { -50167, 10, -4 },
              { -54498, 10, -4 },
              { 12864, 10, -4 },
              { 30435, 10, -4 },
              { 23735, 10, -4 },
              { 13375, 10, -4 },
              { 27256, 10, -4 },
              { 38502, 10, -4 },
              { -33051, 10, -4 },
              { -8722, 10, -4 },
              { -12248, 10, -4 },
              { 28987, 10, -4 },
              { 32975, 10, -4 },
              { -32614, 10, -4 },
              { -2948, 10, -3 },
              { -1205, 10, -4 },
              { 15898, 10, -4 },
              { 4903, 10, -4 },
              { 48588, 10, -4 },
              { 30934, 10, -4 },
              { 46868, 10, -4 },
              { 3688, 10, -3 },
              { 56165, 10, -4 },
              { 51602, 10, -4 },
              { 4709, 10, -4 },
              { -1183, 10, -4 },
              { -12187, 10, -4 },
              { -27791, 10, -4 },
              { -28286, 10, -4 },
              { -141, 10, -2 },
              { -54493, 10, -4 },
              { -56045, 10, -4 },
              { -64535, 10, -4 },
              { -49846, 10, -4 },
              { 61941, 10, -4 },
              { 70707, 10, -4 },
              { 57688, 10, -4 },
              { 46175, 10, -4 },
              { 51809, 10, -4 },
              { 63291, 10, -4 },
              { -40366, 10, -4 },
              { -24498, 10, -4 },
              { -38963, 10, -4 },
              { -46186, 10, -4 },
              { -4542, 10, -3 },
              { -60892, 10, -4 },
              { 72637, 10, -4 },
              { -53545, 10, -4 }
            },
            y {
              { -18284, 10, -4 },
              { -13875, 10, -4 },
              { -30159, 10, -4 },
              { -13415, 10, -4 },
              { 12983, 10, -4 },
              { -2382, 10, -4 },
              { -128, 10, -3 },
              { 10753, 10, -4 },
              { 2024, 10, -4 },
              { 22121, 10, -4 },
              { 402, 10, -4 },
              { 15796, 10, -4 },
              { -653, 10, -4 },
              { -213, 10, -4 },
              { 13836, 10, -4 },
              { 24221, 10, -4 },
              { -17248, 10, -4 },
              { 22754, 10, -4 },
              { -8156, 10, -4 },
              { 2046, 10, -3 },
              { -15621, 10, -4 },
              { 5931, 10, -4 },
              { -20072, 10, -4 },
              { 5262, 10, -4 },
              { -9201, 10, -4 },
              { -7879, 10, -4 },
              { 12802, 10, -4 },
              { -10039, 10, -4 },
              { 4021, 10, -4 },
              { 8579, 10, -4 },
              { 1771, 10, -4 },
              { 20411, 10, -4 },
              { -17923, 10, -4 },
              { -17728, 10, -4 },
              { -7374, 10, -4 },
              { -4922, 10, -4 },
              { 29082, 10, -4 },
              { 28801, 10, -4 },
              { 1487, 10, -3 },
              { 23167, 10, -4 },
              { -5277, 10, -4 },
              { 30316, 10, -4 },
              { 30286, 10, -4 },
              { -23709, 10, -4 },
              { -20472, 10, -4 },
              { 32774, 10, -4 },
              { 1887, 10, -3 },
              { 16434, 10, -4 },
              { 20147, 10, -4 },
              { 31102, 10, -4 },
              { -21877, 10, -4 },
              { 4407, 10, -4 },
              { 3066, 10, -4 },
              { 16625, 10, -4 },
              { -15483, 10, -4 },
              { -30848, 10, -4 },
              { 10408, 10, -4 },
              { -5463, 10, -4 },
              { 6755, 10, -4 },
              { -5457, 10, -4 },
              { -19205, 10, -4 },
              { -147, 10, -2 },
              { 22852, 10, -4 },
              { 9161, 10, -4 },
              { 3473, 10, -4 },
              { 8902, 10, -4 },
              { 5925, 10, -4 },
              { 8035, 10, -4 },
              { 19079, 10, -4 },
              { -4131, 10, -4 },
              { 12305, 10, -4 },
              { -1042, 10, -4 },
              { 14583, 10, -4 },
              { 21198, 10, -4 },
              { 30509, 10, -4 },
              { -12582, 10, -4 },
              { -27801, 10, -4 },
              { -19474, 10, -4 },
              { -14534, 10, -4 },
              { -35317, 10, -4 }
            },
            z {
              { -9324, 10, -4 },
              { 2701, 10, -3 },
              { 983, 10, -4 },
              { 6793, 10, -4 },
              { 4277, 10, -4 },
              { 727, 10, -3 },
              { 6561, 10, -4 },
              { -2832, 10, -4 },
              { -7002, 10, -4 },
              { -3699, 10, -4 },
              { 5408, 10, -4 },
              { -11559, 10, -4 },
              { -1046, 10, -3 },
              { 3562, 10, -4 },
              { 3186, 10, -4 },
              { -4156, 10, -4 },
              { 931, 10, -3 },
              { -7104, 10, -4 },
              { 17079, 10, -4 },
              { 17962, 10, -4 },
              { -7563, 10, -4 },
              { 18798, 10, -4 },
              { 6433, 10, -4 },
              { -17273, 10, -4 },
              { -8465, 10, -4 },
              { 14547, 10, -4 },
              { -342, 10, -4 },
              { -11201, 10, -4 },
              { -12435, 10, -4 },
              { -3039, 10, -4 },
              { -25626, 10, -4 },
              { 17216, 10, -4 },
              { -24131, 10, -4 },
              { -183, 10, -4 },
              { -2286, 10, -4 },
              { -1381, 10, -3 },
              { 3303, 10, -4 },
              { -10402, 10, -4 },
              { -2204, 10, -3 },
              { -11811, 10, -4 },
              { 12383, 10, -4 },
              { -12142, 10, -4 },
              { 4878, 10, -4 },
              { 2789, 10, -4 },
              { 19578, 10, -4 },
              { -7168, 10, -4 },
              { -17251, 10, -4 },
              { 23927, 10, -4 },
              { 24285, 10, -4 },
              { 16419, 10, -4 },
              { -14852, 10, -4 },
              { 28013, 10, -4 },
              { 21326, 10, -4 },
              { 16602, 10, -4 },
              { 14035, 10, -4 },
              { 7425, 10, -4 },
              { -22534, 10, -4 },
              { -1747, 10, -3 },
              { -23543, 10, -4 },
              { -17566, 10, -4 },
              { -6883, 10, -4 },
              { 2048, 10, -3 },
              { -225, 10, -3 },
              { 8372, 10, -4 },
              { -13647, 10, -4 },
              { -21502, 10, -4 },
              { 7461, 10, -4 },
              { -7505, 10, -4 },
              { -3474, 10, -4 },
              { -31697, 10, -4 },
              { -28306, 10, -4 },
              { -28623, 10, -4 },
              { 24578, 10, -4 },
              { 21033, 10, -4 },
              { 17023, 10, -4 },
              { -32836, 10, -4 },
              { -23956, 10, -4 },
              { -25806, 10, -4 },
              { -1772, 10, -4 },
              { 812, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0000278200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1600151, 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 { 61044, 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 {
                  "10 15 9943521934038209999",
                  "10369192 42 17341781746616671616",
                  "10554248 39 16226052150785288626",
                  "10622 236 17898556580579831554",
                  "11545043 162 17489586740441749049",
                  "117089 54 18123755515760937231",
                  "11796584 16 17418094265579477582",
                  "12166972 35 18130791174348615064",
                  "12236239 1 18408888412356846653",
                  "12422481 6 16343708763520832125",
                  "12633257 1 16558473110221207079",
                  "12788726 201 18193849137138886872",
                  "12969540 114 15502096345098194177",
                  "13009979 54 18343589538265911129",
                  "13224815 77 16877941616160399817",
                  "13583140 156 16128373727510384689",
                  "13690498 29 18408885118549532213",
                  "13782708 43 17275100630655693318",
                  "13911987 19 16588025701805559991",
                  "14251751 18 17489583484809189671",
                  "14347332 77 18342174471090077589",
                  "14739800 52 12396569776012790588",
                  "14767858 380 17967537886921459262",
                  "14856354 85 17988649553915472205",
                  "14950920 106 15051448388257477743",
                  "15082195 135 17605572139730106364",
                  "15183329 4 18260547801280064062",
                  "15537594 2 18334298639272548361",
                  "15788980 27 15770052822251064409",
                  "15799311 1 18340219487407156046",
                  "17349148 13 17894628171519827769",
                  "17492 54 16950285104965112442",
                  "17909252 39 18342458140805840618",
                  "1813 80 16128657436223576176",
                  "18927931 339 18060700598592029887",
                  "20775438 99 17835220617209685286",
                  "21033648 29 15482096181476236161",
                  "21267235 1 18335704962321559163",
                  "21859007 373 13397534285858156483",
                  "22122407 14 11747236636000653550",
                  "22393880 68 18113607993908178165",
                  "23522609 53 18121251764047933852",
                  "23559900 14 18342729763159482257",
                  "23569914 2 13192571243422094038",
                  "23569943 247 17973726879362270154",
                  "24771293 8 18259983804120163364",
                  "2838139 119 14490463214290002358",
                  "392239 28 13973676196826650638",
                  "463206 1 18200870781090847318",
                  "484989 97 17677348228172943882",
                  "5104073 3 17775286058027406232",
                  "57527293 21 16558462119358010141",
                  "6009941 240 16629404631941944000",
                  "7495541 125 17704348883860967736"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 67623, 10, -2 },
                  { 1513, 10, -2 },
                  { 259, 10, -2 },
                  { 204, 10, -2 },
                  { 167, 10, -2 },
                  { 9, 10, -2 },
                  { -3, 10, -2 },
                  { 803, 10, -2 },
                  { 554, 10, -2 },
                  { -163, 10, -2 },
                  { -11, 10, -2 },
                  { 78, 10, -2 },
                  { 25, 10, -2 },
                  { -92, 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 { 1446516, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3692, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              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 {
          "16",
          "1 -0.68",
          "11 -0.28",
          "14 0.14",
          "19 0.49",
          "2 -0.57",
          "21 0.28",
          "26 -0.14",
          "28 0.06",
          "3 -0.65",
          "34 0.66",
          "4 -0.57",
          "62 0.15",
          "7 0.06",
          "79 0.4",
          "8 0.14",
          "80 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 { 34, 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 {
          "12",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 13 30 31 hydrophobe",
          "3 3 4 34 anion",
          "6 14 15 25 27 28 29 rings",
          "6 5 6 7 9 10 12 rings",
          "6 5 7 8 11 19 26 rings",
          "6 6 9 13 17 21 23 rings",
          "6 8 11 14 15 16 18 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 9,
      atom-chiral-def 9,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 5
    }
  }
}