PC-Compounds ::= {
  {
    id {
      id cid 58124325
    },
    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
      },
      element {
        f,
        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,
        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,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        16,
        16,
        16,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26
      },
      aid2 {
        27,
        15,
        17,
        9,
        15,
        30,
        6,
        11,
        16,
        12,
        17,
        43,
        44,
        9,
        13,
        14,
        28,
        17,
        29,
        11,
        12,
        18,
        19,
        15,
        31,
        32,
        33,
        34,
        35,
        36,
        20,
        37,
        38,
        21,
        39,
        22,
        40,
        23,
        24,
        22,
        42,
        41,
        25,
        45,
        26,
        46,
        27,
        47,
        27,
        48
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 4,
        top 8,
        bottom 17,
        below 29,
        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
        },
        conformers {
          {
            x {
              { 51151, 10, -4 },
              { -26645, 10, -4 },
              { -45478, 10, -4 },
              { -2477, 10, -3 },
              { 12115, 10, -4 },
              { 535, 10, -4 },
              { -60215, 10, -4 },
              { -38119, 10, -4 },
              { -37734, 10, -4 },
              { 436, 10, -4 },
              { 12697, 10, -4 },
              { -6543, 10, -4 },
              { -28288, 10, -4 },
              { -35399, 10, -4 },
              { -20248, 10, -4 },
              { 22479, 10, -4 },
              { -47888, 10, -4 },
              { -2143, 10, -4 },
              { 22747, 10, -4 },
              { 30154, 10, -4 },
              { 7804, 10, -4 },
              { 2003, 10, -3 },
              { 24572, 10, -4 },
              { 42827, 10, -4 },
              { 31664, 10, -4 },
              { 4992, 10, -3 },
              { 44339, 10, -4 },
              { -48221, 10, -4 },
              { -40225, 10, -4 },
              { -18866, 10, -4 },
              { -30187, 10, -4 },
              { -29352, 10, -4 },
              { -17894, 10, -4 },
              { -42813, 10, -4 },
              { -35966, 10, -4 },
              { -25454, 10, -4 },
              { 17687, 10, -4 },
              { 29204, 10, -4 },
              { -11578, 10, -4 },
              { 32277, 10, -4 },
              { 27583, 10, -4 },
              { 5969, 10, -4 },
              { -62131, 10, -4 },
              { -67896, 10, -4 },
              { 14732, 10, -4 },
              { 47283, 10, -4 },
              { 27327, 10, -4 },
              { 59786, 10, -4 }
            },
            y {
              { -35846, 10, -4 },
              { 15838, 10, -4 },
              { -329, 10, -3 },
              { -4704, 10, -4 },
              { 9199, 10, -4 },
              { 2745, 10, -4 },
              { -1987, 10, -4 },
              { -25108, 10, -4 },
              { -9744, 10, -4 },
              { 23491, 10, -4 },
              { 21705, 10, -4 },
              { 1147, 10, -3 },
              { -29898, 10, -4 },
              { -32428, 10, -4 },
              { 7859, 10, -4 },
              { 2662, 10, -4 },
              { -4625, 10, -4 },
              { 35543, 10, -4 },
              { 31401, 10, -4 },
              { -7642, 10, -4 },
              { 45401, 10, -4 },
              { 43347, 10, -4 },
              { -20209, 10, -4 },
              { -4604, 10, -4 },
              { -29739, 10, -4 },
              { -14133, 10, -4 },
              { -26701, 10, -4 },
              { -27948, 10, -4 },
              { -5354, 10, -4 },
              { -10361, 10, -4 },
              { -24867, 10, -4 },
              { -40673, 10, -4 },
              { -2798, 10, -3 },
              { -29866, 10, -4 },
              { -4327, 10, -3 },
              { -30193, 10, -4 },
              { -2083, 10, -4 },
              { 10262, 10, -4 },
              { 37347, 10, -4 },
              { 29871, 10, -4 },
              { 51162, 10, -4 },
              { 54783, 10, -4 },
              { -3319, 10, -4 },
              { 1389, 10, -4 },
              { -2274, 10, -3 },
              { 5154, 10, -4 },
              { -39528, 10, -4 },
              { -1177, 10, -3 }
            },
            z {
              { -12649, 10, -4 },
              { -11399, 10, -4 },
              { 17584, 10, -4 },
              { -795, 10, -4 },
              { 9247, 10, -4 },
              { 7066, 10, -4 },
              { 23, 10, -4 },
              { -5955, 10, -4 },
              { -4547, 10, -4 },
              { -2595, 10, -4 },
              { 3714, 10, -4 },
              { -143, 10, -4 },
              { -16682, 10, -4 },
              { 7229, 10, -4 },
              { -4597, 10, -4 },
              { 16902, 10, -4 },
              { 5609, 10, -4 },
              { -9337, 10, -4 },
              { 3712, 10, -4 },
              { 8996, 10, -4 },
              { -9461, 10, -4 },
              { -3038, 10, -4 },
              { 6655, 10, -4 },
              { 4024, 10, -4 },
              { -655, 10, -4 },
              { -3284, 10, -4 },
              { -5623, 10, -4 },
              { -9196, 10, -4 },
              { -14303, 10, -4 },
              { 523, 10, -3 },
              { -26222, 10, -4 },
              { -18343, 10, -4 },
              { -13818, 10, -4 },
              { 14855, 10, -4 },
              { 5736, 10, -4 },
              { 11209, 10, -4 },
              { 25564, 10, -4 },
              { 21026, 10, -4 },
              { -14392, 10, -4 },
              { 8648, 10, -4 },
              { -3292, 10, -4 },
              { -14634, 10, -4 },
              { -9854, 10, -4 },
              { 5727, 10, -4 },
              { 10509, 10, -4 },
              { 576, 10, -3 },
              { -2471, 10, -4 },
              { -716, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "0376E82500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 558056, 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 { 45762, 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 {
                  "11069576 57 17767382931877626119",
                  "11488393 25 18117851116806688960",
                  "12107183 9 18341905052529860761",
                  "12160290 23 17620441667952663400",
                  "12553582 1 18335687326373822443",
                  "12788726 201 18043533794161078410",
                  "13533116 47 18127122203469284003",
                  "138480 1 18409727404480156460",
                  "14020679 6 18114755875832584971",
                  "14251757 5 17974284322470947500",
                  "14415361 349 17988353871171278990",
                  "14790565 3 17542226113273372893",
                  "15664445 248 18340219591235295500",
                  "17492 89 18194682794654488459",
                  "17818456 19 18060708282077798905",
                  "1813 80 18409167688457878056",
                  "19319366 153 17026275493208452545",
                  "20028762 73 16970836368531199895",
                  "20101258 96 18264216824231947272",
                  "20645477 70 17972297763084400333",
                  "22849341 161 18337691727871785369",
                  "23379529 103 18127695933564044638",
                  "23559900 14 18337662139709960697",
                  "23566358 27 18264212581167930645",
                  "314173 41 18408600366154032802",
                  "3421961 26 18410854395061090872",
                  "4280585 95 18335966611354867210",
                  "4394409 98 15599503901760719078",
                  "463206 1 18334584567924960654",
                  "4938544 92 9221500080672647014",
                  "6287921 2 18196927992427810314",
                  "6669772 16 17907868654088517412",
                  "9709674 26 18044648930979733579"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 51671, 10, -2 },
                  { 1061, 10, -2 },
                  { 595, 10, -2 },
                  { 125, 10, -2 },
                  { 682, 10, -2 },
                  { 345, 10, -2 },
                  { -8, 10, -2 },
                  { -1105, 10, -2 },
                  { -3, 10, -2 },
                  { -523, 10, -2 },
                  { 237, 10, -2 },
                  { 28, 10, -2 },
                  { -33, 10, -2 },
                  { 59, 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 { 111166, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2865, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              153,
              156,
              25,
              134,
              164,
              230,
              48,
              162,
              163,
              45,
              159,
              123,
              168,
              191,
              219,
              90,
              201,
              170,
              178,
              199,
              26,
              63,
              151,
              93,
              238,
              111,
              133,
              240,
              197,
              119,
              30,
              69,
              18,
              213,
              186,
              205,
              117,
              167,
              83,
              158,
              231,
              144,
              118,
              227,
              155,
              160,
              241,
              200,
              70,
              212,
              198,
              173,
              91,
              54,
              5,
              86,
              202,
              98,
              67,
              138,
              215,
              174,
              29,
              131,
              143,
              235,
              176,
              154,
              225,
              141,
              104,
              218,
              113,
              188,
              28,
              148,
              171,
              65,
              161,
              37,
              237,
              74,
              223,
              165,
              127,
              187,
              182,
              132,
              23,
              136,
              52,
              60,
              56,
              147,
              7,
              61,
              122,
              95,
              166,
              172,
              175,
              78,
              51,
              145,
              204,
              121,
              49,
              149,
              112,
              115,
              236,
              39,
              207,
              92,
              157,
              129,
              105,
              13,
              184,
              189,
              110,
              220,
              211,
              22,
              66,
              216,
              150,
              234,
              8,
              152,
              101,
              185,
              99,
              194,
              120,
              36,
              169,
              68,
              20,
              3,
              44,
              77,
              125,
              32,
              180,
              179,
              221,
              228,
              214,
              64,
              84,
              43,
              203,
              59,
              217,
              108,
              94,
              137,
              88,
              58,
              6,
              96,
              224,
              135,
              50,
              14,
              35,
              31,
              116,
              10,
              106,
              190,
              79,
              38,
              80,
              12,
              55,
              53,
              97,
              226,
              34,
              142,
              100,
              24,
              21,
              33,
              130,
              17,
              46,
              242,
              71,
              81,
              193,
              206,
              72,
              11,
              85,
              87,
              57,
              208,
              229,
              124,
              40,
              27,
              75,
              15,
              192,
              210,
              222,
              62,
              183,
              109,
              73,
              4,
              19,
              209,
              89,
              2,
              232,
              114,
              76,
              47,
              102,
              107,
              42,
              139,
              195,
              9,
              140,
              103,
              126,
              16,
              196,
              239,
              41,
              177,
              146,
              82,
              181,
              128,
              233
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "34",
          "1 -0.19",
          "11 -0.15",
          "12 0.2",
          "15 0.72",
          "16 0.4",
          "17 0.57",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.14",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.19",
          "3 -0.57",
          "30 0.37",
          "39 0.15",
          "4 -0.73",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.37",
          "44 0.37",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "5 0.31",
          "6 -0.71",
          "7 -0.8",
          "9 0.36"
        }
      },
      {
        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 { 7, 10, 0 }
      },
      {
        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 {
          "9",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "1 6 acceptor",
          "1 7 donor",
          "3 8 13 14 hydrophobe",
          "5 5 6 10 11 12 rings",
          "6 10 11 18 19 21 22 rings",
          "6 20 23 24 25 26 27 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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 10
    }
  }
}