PC-Compounds ::= {
  {
    id {
      id cid 53239539
    },
    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 {
        s,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        15,
        15,
        16,
        17,
        17,
        19,
        19,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28
      },
      aid2 {
        16,
        20,
        11,
        12,
        8,
        9,
        10,
        13,
        14,
        41,
        14,
        15,
        14,
        18,
        18,
        21,
        45,
        11,
        29,
        30,
        12,
        31,
        32,
        13,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        16,
        17,
        18,
        19,
        20,
        22,
        42,
        43,
        44,
        23,
        46,
        47,
        48,
        49,
        50,
        24,
        25,
        26,
        51,
        27,
        52,
        28,
        53,
        28,
        54,
        55
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    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 {
              { 39873, 10, -4 },
              { -70894, 10, -4 },
              { -48229, 10, -4 },
              { -17333, 10, -4 },
              { 2301, 10, -4 },
              { 2447, 10, -4 },
              { 22615, 10, -4 },
              { -61652, 10, -4 },
              { -49225, 10, -4 },
              { -40043, 10, -4 },
              { -70048, 10, -4 },
              { -57906, 10, -4 },
              { -25272, 10, -4 },
              { -3483, 10, -4 },
              { 15883, 10, -4 },
              { 22937, 10, -4 },
              { 24599, 10, -4 },
              { 15915, 10, -4 },
              { 19984, 10, -4 },
              { 3786, 10, -3 },
              { 15776, 10, -4 },
              { 15592, 10, -4 },
              { 25602, 10, -4 },
              { 30858, 10, -4 },
              { 29462, 10, -4 },
              { 39973, 10, -4 },
              { 38576, 10, -4 },
              { 43831, 10, -4 },
              { -61018, 10, -4 },
              { -66582, 10, -4 },
              { -53662, 10, -4 },
              { -3942, 10, -3 },
              { -41473, 10, -4 },
              { -42991, 10, -4 },
              { -65927, 10, -4 },
              { -80231, 10, -4 },
              { -59153, 10, -4 },
              { -53365, 10, -4 },
              { -22462, 10, -4 },
              { -23131, 10, -4 },
              { -21931, 10, -4 },
              { 27955, 10, -4 },
              { 11626, 10, -4 },
              { 46519, 10, -4 },
              { 32752, 10, -4 },
              { 8763, 10, -4 },
              { 9763, 10, -4 },
              { 7202, 10, -4 },
              { 12424, 10, -4 },
              { 23802, 10, -4 },
              { 27944, 10, -4 },
              { 25453, 10, -4 },
              { 44069, 10, -4 },
              { 41586, 10, -4 },
              { 5093, 10, -3 }
            },
            y {
              { 19624, 10, -4 },
              { -18933, 10, -4 },
              { -31, 10, -2 },
              { 17298, 10, -4 },
              { 29438, 10, -4 },
              { 528, 10, -3 },
              { -7354, 10, -4 },
              { 157, 10, -4 },
              { -9955, 10, -4 },
              { 8954, 10, -4 },
              { -1255, 10, -3 },
              { -22428, 10, -4 },
              { 5287, 10, -4 },
              { 17348, 10, -4 },
              { 28982, 10, -4 },
              { 16965, 10, -4 },
              { 40237, 10, -4 },
              { 501, 10, -3 },
              { 54314, 10, -4 },
              { 36566, 10, -4 },
              { -19893, 10, -4 },
              { 59748, 10, -4 },
              { -31274, 10, -4 },
              { -3596, 10, -3 },
              { -37145, 10, -4 },
              { -46519, 10, -4 },
              { -47704, 10, -4 },
              { -52392, 10, -4 },
              { 4717, 10, -4 },
              { 7303, 10, -4 },
              { -3288, 10, -4 },
              { -1313, 10, -3 },
              { 15264, 10, -4 },
              { 15089, 10, -4 },
              { -19576, 10, -4 },
              { -10058, 10, -4 },
              { -27215, 10, -4 },
              { -29789, 10, -4 },
              { -289, 10, -4 },
              { -1042, 10, -4 },
              { 26323, 10, -4 },
              { 60736, 10, -4 },
              { 55135, 10, -4 },
              { 43005, 10, -4 },
              { -7107, 10, -4 },
              { -21153, 10, -4 },
              { -20263, 10, -4 },
              { 54014, 10, -4 },
              { 70182, 10, -4 },
              { 59315, 10, -4 },
              { -31455, 10, -4 },
              { -33571, 10, -4 },
              { -50165, 10, -4 },
              { -52274, 10, -4 },
              { -60612, 10, -4 }
            },
            z {
              { 2134, 10, -4 },
              { 3976, 10, -4 },
              { -2789, 10, -4 },
              { 0, 10, 0 },
              { 1447, 10, -4 },
              { -52, 10, -4 },
              { -132, 10, -4 },
              { -7807, 10, -4 },
              { 1017, 10, -3 },
              { -1669, 10, -4 },
              { -8772, 10, -4 },
              { 8774, 10, -4 },
              { -1023, 10, -4 },
              { 495, 10, -4 },
              { 1887, 10, -4 },
              { 1384, 10, -4 },
              { 2881, 10, -4 },
              { 399, 10, -4 },
              { 3571, 10, -4 },
              { 3109, 10, -4 },
              { -1147, 10, -4 },
              { -10038, 10, -4 },
              { -1141, 10, -4 },
              { -13182, 10, -4 },
              { 10908, 10, -4 },
              { -13174, 10, -4 },
              { 10917, 10, -4 },
              { -1125, 10, -4 },
              { -17754, 10, -4 },
              { -1087, 10, -4 },
              { 17681, 10, -4 },
              { 13838, 10, -4 },
              { -1055, 10, -3 },
              { 695, 10, -3 },
              { -16118, 10, -4 },
              { -11925, 10, -4 },
              { 1854, 10, -3 },
              { 2028, 10, -4 },
              { -10047, 10, -4 },
              { 7648, 10, -4 },
              { 428, 10, -4 },
              { 7521, 10, -4 },
              { 10629, 10, -4 },
              { 3792, 10, -4 },
              { 2, 10, -2 },
              { 7202, 10, -4 },
              { -10321, 10, -4 },
              { -14114, 10, -4 },
              { -9085, 10, -4 },
              { -17275, 10, -4 },
              { -22633, 10, -4 },
              { 20356, 10, -4 },
              { -22549, 10, -4 },
              { 20298, 10, -4 },
              { -1118, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "032C5EF300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 625295, 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 { 50824, 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 {
                  "10050765 1 18339360765390881541",
                  "10319688 140 18411701006377554655",
                  "10319688 45 17907017274766822176",
                  "10411042 1 18195524783815722662",
                  "11014199 57 18124878945727975952",
                  "11056379 131 17331124893198836646",
                  "11488393 25 18408609170789263962",
                  "11719270 70 18267015244491242009",
                  "11763715 3 17978255784688203510",
                  "12788726 201 17324931356619856946",
                  "13785724 45 18198066880674101263",
                  "13955234 65 18340768247009969897",
                  "14790565 3 17834112331105764997",
                  "14844126 61 17326903876380285720",
                  "15328684 2 17131010741214487403",
                  "15400415 2 17978227489760720185",
                  "15419008 42 18043783529894045845",
                  "15927050 60 18197497544063035615",
                  "16992752 21 18051983524379017254",
                  "16993438 75 17325204525425846379",
                  "17138139 8 17679028088667079578",
                  "17492 89 18412543176818712089",
                  "17859628 70 18411419548559198401",
                  "19319366 153 18056475286506456629",
                  "19427546 62 17905889536667594673",
                  "20028762 73 18270116962903957632",
                  "20609170 109 16885771140279108514",
                  "21133410 32 16302094404426025970",
                  "22311459 1 18410856607090632364",
                  "22956985 138 18337103463612735946",
                  "23845131 108 17620186972102513017",
                  "249999 5 18340764931115882098",
                  "255183 451 18200033932398324374",
                  "3178227 256 18338801246620393016",
                  "32027 91 18337387142024155511",
                  "4461854 278 17254576300973184867",
                  "49967989 163 17546454375674593790",
                  "6058803 2 18202291316719332233",
                  "613672 6 17978768148116379199",
                  "6673363 416 18125452913402211926",
                  "6679774 75 18190443052400798618",
                  "6695519 79 17765166346959347169",
                  "6697151 62 18122878994660131655",
                  "6700243 42 17196596407414833750",
                  "7970288 3 18122622747932089807",
                  "9658208 31 17478050918110847448",
                  "9777508 108 17116629398445184257"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 5493, 10, -1 },
                  { 1409, 10, -2 },
                  { 985, 10, -2 },
                  { 1, 10, 0 },
                  { 3657, 10, -2 },
                  { 281, 10, -2 },
                  { 8, 10, -2 },
                  { -1557, 10, -2 },
                  { 44, 10, -2 },
                  { -2, 10, 1 },
                  { 66, 10, -2 },
                  { -13, 10, -2 },
                  { -78, 10, -2 },
                  { 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 { 1154666, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3121, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              18,
              66,
              44,
              52,
              80,
              38,
              2,
              19,
              63,
              32,
              36,
              83,
              26,
              56,
              61,
              64,
              31,
              65,
              25,
              9,
              74,
              50,
              58,
              60,
              70,
              75,
              30,
              82,
              43,
              54,
              34,
              57,
              7,
              42,
              22,
              13,
              71,
              12,
              8,
              81,
              79,
              46,
              16,
              47,
              14,
              45,
              69,
              29,
              35,
              40,
              78,
              27,
              48,
              23,
              41,
              3,
              72,
              37,
              55,
              20,
              73,
              15,
              11,
              68,
              33,
              51,
              17,
              10,
              6,
              24,
              28,
              53,
              59,
              76,
              77,
              62,
              4,
              21,
              5,
              49,
              67,
              39
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "35",
          "1 -0.08",
          "10 0.27",
          "11 0.28",
          "12 0.28",
          "13 0.37",
          "14 0.72",
          "15 0.26",
          "16 0.04",
          "17 -0.18",
          "18 0.41",
          "19 0.18",
          "2 -0.56",
          "20 -0.11",
          "21 0.51",
          "23 -0.14",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "3 -0.81",
          "4 -0.87",
          "41 0.4",
          "44 0.15",
          "45 0.4",
          "5 -0.57",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "6 -0.62",
          "7 -0.87",
          "8 0.27",
          "9 0.27"
        }
      },
      {
        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 { 92, 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 22 hydrophobe",
          "1 3 cation",
          "1 4 donor",
          "1 7 donor",
          "4 4 5 6 14 cation",
          "5 1 15 16 17 20 rings",
          "6 2 3 8 9 11 12 rings",
          "6 23 24 25 26 27 28 rings",
          "6 5 6 14 15 16 18 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 6
    }
  }
}