PC-Compounds ::= {
  {
    id {
      id cid 655976
    },
    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
      },
      element {
        f,
        o,
        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,
        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,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        34,
        34,
        35,
        35
      },
      aid2 {
        36,
        18,
        19,
        9,
        10,
        13,
        11,
        12,
        15,
        14,
        16,
        17,
        7,
        15,
        21,
        24,
        21,
        22,
        11,
        37,
        38,
        12,
        39,
        40,
        41,
        42,
        43,
        44,
        14,
        45,
        46,
        47,
        48,
        20,
        18,
        49,
        50,
        19,
        51,
        52,
        53,
        54,
        55,
        56,
        22,
        57,
        23,
        25,
        24,
        58,
        26,
        27,
        28,
        29,
        30,
        31,
        59,
        32,
        60,
        34,
        61,
        35,
        62,
        33,
        63,
        33,
        64,
        65,
        36,
        66,
        36,
        67
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67
        },
        conformers {
          {
            x {
              { -17297, 10, -4 },
              { -87746, 10, -4 },
              { -23299, 10, -4 },
              { 4418, 10, -4 },
              { -60152, 10, -4 },
              { 17649, 10, -4 },
              { 7359, 10, -4 },
              { 41715, 10, -4 },
              { -18902, 10, -4 },
              { -14014, 10, -4 },
              { -4831, 10, -4 },
              { 167, 10, -4 },
              { -36892, 10, -4 },
              { -46594, 10, -4 },
              { 16849, 10, -4 },
              { -64736, 10, -4 },
              { -69454, 10, -4 },
              { -78939, 10, -4 },
              { -8355, 10, -3 },
              { 28258, 10, -4 },
              { 29954, 10, -4 },
              { 4099, 10, -3 },
              { 27211, 10, -4 },
              { 13246, 10, -4 },
              { 53594, 10, -4 },
              { 5346, 10, -4 },
              { 53711, 10, -4 },
              { 65235, 10, -4 },
              { 10106, 10, -4 },
              { -703, 10, -3 },
              { 65536, 10, -4 },
              { 77061, 10, -4 },
              { 7721, 10, -3 },
              { 245, 10, -3 },
              { -14686, 10, -4 },
              { -9945, 10, -4 },
              { -25139, 10, -4 },
              { -1914, 10, -3 },
              { -17191, 10, -4 },
              { -13945, 10, -4 },
              { -4932, 10, -4 },
              { -1675, 10, -4 },
              { 6872, 10, -4 },
              { 56, 10, -3 },
              { -37425, 10, -4 },
              { -3935, 10, -3 },
              { -44146, 10, -4 },
              { -46137, 10, -4 },
              { -58696, 10, -4 },
              { -64508, 10, -4 },
              { -69482, 10, -4 },
              { -66429, 10, -4 },
              { -82597, 10, -4 },
              { -79382, 10, -4 },
              { -84148, 10, -4 },
              { -9059, 10, -3 },
              { 2822, 10, -3 },
              { 34535, 10, -4 },
              { 4496, 10, -3 },
              { 65344, 10, -4 },
              { 19673, 10, -4 },
              { -10956, 10, -4 },
              { 65679, 10, -4 },
              { 8615, 10, -3 },
              { 8642, 10, -3 },
              { 6125, 10, -4 },
              { -2433, 10, -3 }
            },
            y {
              { -71461, 10, -4 },
              { 22372, 10, -4 },
              { 21511, 10, -4 },
              { 15475, 10, -4 },
              { 15706, 10, -4 },
              { -4094, 10, -4 },
              { -13038, 10, -4 },
              { -3807, 10, -4 },
              { 10086, 10, -4 },
              { 23687, 10, -4 },
              { 12417, 10, -4 },
              { 26316, 10, -4 },
              { 19373, 10, -4 },
              { 18021, 10, -4 },
              { 9902, 10, -4 },
              { 27033, 10, -4 },
              { 13441, 10, -4 },
              { 24439, 10, -4 },
              { 11177, 10, -4 },
              { 17001, 10, -4 },
              { -10641, 10, -4 },
              { 918, 10, -3 },
              { -24116, 10, -4 },
              { -24959, 10, -4 },
              { 17067, 10, -4 },
              { -36988, 10, -4 },
              { 29904, 10, -4 },
              { 11587, 10, -4 },
              { -48223, 10, -4 },
              { -37348, 10, -4 },
              { 37303, 10, -4 },
              { 18985, 10, -4 },
              { 31843, 10, -4 },
              { -59878, 10, -4 },
              { -49003, 10, -4 },
              { -60269, 10, -4 },
              { 864, 10, -3 },
              { 797, 10, -4 },
              { 32366, 10, -4 },
              { 14989, 10, -4 },
              { 20886, 10, -4 },
              { 3693, 10, -4 },
              { 27245, 10, -4 },
              { 35826, 10, -4 },
              { 10536, 10, -4 },
              { 28135, 10, -4 },
              { 9313, 10, -4 },
              { 269, 10, -2 },
              { 28425, 10, -4 },
              { 36327, 10, -4 },
              { 22101, 10, -4 },
              { 4636, 10, -4 },
              { 33122, 10, -4 },
              { 15768, 10, -4 },
              { 2054, 10, -4 },
              { 10096, 10, -4 },
              { 27774, 10, -4 },
              { -32051, 10, -4 },
              { 34394, 10, -4 },
              { 1622, 10, -4 },
              { -48199, 10, -4 },
              { -28755, 10, -4 },
              { 47282, 10, -4 },
              { 14742, 10, -4 },
              { 37597, 10, -4 },
              { -68646, 10, -4 },
              { -49319, 10, -4 }
            },
            z {
              { 1659, 10, -4 },
              { 948, 10, -4 },
              { 706, 10, -4 },
              { -2056, 10, -4 },
              { -1104, 10, -4 },
              { -54, 10, -3 },
              { -415, 10, -4 },
              { 159, 10, -4 },
              { -7431, 10, -4 },
              { 11895, 10, -4 },
              { -12963, 10, -4 },
              { 679, 10, -3 },
              { 5652, 10, -4 },
              { -6046, 10, -4 },
              { -1279, 10, -4 },
              { 7057, 10, -4 },
              { -12253, 10, -4 },
              { 11997, 10, -4 },
              { -6862, 10, -4 },
              { -126, 10, -3 },
              { 121, 10, -4 },
              { -379, 10, -4 },
              { 672, 10, -4 },
              { 313, 10, -4 },
              { -299, 10, -4 },
              { 661, 10, -4 },
              { 5106, 10, -4 },
              { -5633, 10, -4 },
              { 7382, 10, -4 },
              { -5725, 10, -4 },
              { 5176, 10, -4 },
              { -5562, 10, -4 },
              { -156, 10, -4 },
              { 7719, 10, -4 },
              { -5387, 10, -4 },
              { 1335, 10, -4 },
              { -16284, 10, -4 },
              { -1585, 10, -4 },
              { 17798, 10, -4 },
              { 18603, 10, -4 },
              { -19953, 10, -4 },
              { -18802, 10, -4 },
              { 15424, 10, -4 },
              { 133, 10, -3 },
              { 12151, 10, -4 },
              { 11719, 10, -4 },
              { -12181, 10, -4 },
              { -12491, 10, -4 },
              { 16057, 10, -4 },
              { 1221, 10, -4 },
              { -19001, 10, -4 },
              { -18036, 10, -4 },
              { 17573, 10, -4 },
              { 18701, 10, -4 },
              { -802, 10, -4 },
              { -15176, 10, -4 },
              { -2251, 10, -4 },
              { 1202, 10, -4 },
              { 9701, 10, -4 },
              { -9966, 10, -4 },
              { 12541, 10, -4 },
              { -1111, 10, -3 },
              { 9462, 10, -4 },
              { -9727, 10, -4 },
              { -86, 10, -4 },
              { 1297, 10, -3 },
              { -1037, 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 "000A026800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1002013, 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 { 6103, 10, -2 }
              },
              {
                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 18266458884404626368",
                  "10165383 225 18408605869041614060",
                  "10258939 38 17604707755691953341",
                  "10319688 140 18121217585098423835",
                  "10411042 1 17545885292803278378",
                  "11135609 187 18411136901558297289",
                  "11135926 11 18337382752277364133",
                  "11136131 41 18260824869742298427",
                  "11991303 11 18260837046416700164",
                  "12144603 126 17917156005781570713",
                  "12677640 9 18051412065546691189",
                  "12788726 201 17902217143078670106",
                  "13150687 139 18411427194118054252",
                  "13540713 4 18057613277817200460",
                  "13590594 115 17615695467435214618",
                  "1361 2 18338517439634215273",
                  "13692114 37 18272359876752470166",
                  "14040222 383 18341324608810411897",
                  "14068700 686 18189331269239970597",
                  "14415360 78 18338503253220768949",
                  "14675020 138 18270381816009236448",
                  "15064981 194 18122640598259290372",
                  "15324884 4 17973763295788423482",
                  "15400415 2 18410572855834379141",
                  "15483637 11 18122906701082713952",
                  "15890870 6 18410575089053284157",
                  "15927050 60 18341327872511361838",
                  "16992610 120 18336278920498356668",
                  "16993438 75 18190183575804024635",
                  "18365409 1 18338238291991715916",
                  "19319366 153 18341603772720131951",
                  "20505436 4 18060133224490322589",
                  "21133410 52 17908126695096595190",
                  "21772528 278 18411978095907645109",
                  "23516275 137 16988023642222572830",
                  "23729417 116 17256535111229146526",
                  "23845131 108 18410011057010665018",
                  "24180151 214 18060145314432942409",
                  "3103668 31 18121221149378246414",
                  "4073 2 18410015421378088721",
                  "4403749 210 18263928898435852353",
                  "5758199 1 18413388739446471685",
                  "59520757 100 18265888237078500920",
                  "59521099 67 16899896986752091759",
                  "6057620 51 18272649035668714873",
                  "6058803 2 17625547791742169489",
                  "6677587 24 16091147524074917542",
                  "6698420 124 18342462552006688088"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 69783, 10, -2 },
                  { 2067, 10, -2 },
                  { 913, 10, -2 },
                  { 94, 10, -2 },
                  { 1969, 10, -2 },
                  { 2425, 10, -2 },
                  { -1, 10, -2 },
                  { -3671, 10, -2 },
                  { -93, 10, -2 },
                  { 195, 10, -2 },
                  { 188, 10, -2 },
                  { 82, 10, -2 },
                  { -29, 10, -2 },
                  { -6, 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 { 1523785, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3791, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              21,
              9,
              6,
              14,
              29,
              17,
              25,
              30,
              4,
              16,
              15,
              22,
              32,
              27,
              13,
              8,
              18,
              23,
              19,
              24,
              34,
              20,
              12,
              5,
              28,
              2,
              36,
              7,
              3,
              31,
              33,
              10,
              11,
              26,
              35
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "47",
          "1 -0.19",
          "10 0.27",
          "11 0.37",
          "12 0.37",
          "13 0.27",
          "14 0.27",
          "15 0.07",
          "16 0.27",
          "17 0.27",
          "18 0.28",
          "19 0.28",
          "2 -0.56",
          "20 -0.14",
          "21 -0.03",
          "22 0.35",
          "23 -0.15",
          "24 0.23",
          "25 0.09",
          "26 0.05",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.81",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 0.19",
          "4 -0.84",
          "5 -0.81",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 0.6",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "67 0.15",
          "7 -0.71",
          "8 -0.58",
          "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 { 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 {
          "12",
          "1 2 acceptor",
          "1 3 cation",
          "1 4 cation",
          "1 5 cation",
          "1 7 acceptor",
          "1 8 acceptor",
          "5 6 7 21 23 24 rings",
          "6 2 5 16 17 18 19 rings",
          "6 25 27 28 31 32 33 rings",
          "6 26 29 30 34 35 36 rings",
          "6 3 4 9 10 11 12 rings",
          "6 6 8 15 20 21 22 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      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 1
    }
  }
}