PC-Compounds ::= {
  {
    id {
      id cid 2927629
    },
    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
      },
      element {
        f,
        o,
        o,
        o,
        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,
        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,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        17,
        17,
        17,
        18,
        18,
        18,
        20,
        20,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        28,
        29
      },
      aid2 {
        21,
        23,
        29,
        16,
        19,
        14,
        16,
        35,
        11,
        19,
        39,
        8,
        10,
        17,
        12,
        18,
        10,
        13,
        16,
        30,
        15,
        31,
        32,
        13,
        33,
        34,
        19,
        20,
        21,
        22,
        36,
        37,
        38,
        40,
        41,
        42,
        23,
        43,
        24,
        25,
        44,
        27,
        26,
        45,
        26,
        46,
        47,
        28,
        48,
        29,
        49,
        50
      },
      order {
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 14,
        ltop 5,
        lbottom 19,
        right 20,
        rtop 23,
        rbottom 43,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 39911, 10, -4 },
              { 25144, 10, -4 },
              { -17454, 10, -4 },
              { 7034, 10, -4 },
              { -15694, 10, -4 },
              { 10564, 10, -4 },
              { -57475, 10, -4 },
              { -64365, 10, -4 },
              { -37164, 10, -4 },
              { -43719, 10, -4 },
              { 18203, 10, -4 },
              { -57496, 10, -4 },
              { -43739, 10, -4 },
              { -2221, 10, -4 },
              { 32153, 10, -4 },
              { -22506, 10, -4 },
              { -6461, 10, -3 },
              { -7909, 10, -3 },
              { 5554, 10, -4 },
              { 4653, 10, -4 },
              { 42361, 10, -4 },
              { 34713, 10, -4 },
              { 18726, 10, -4 },
              { 55308, 10, -4 },
              { 47661, 10, -4 },
              { 57958, 10, -4 },
              { 2731, 10, -3 },
              { 40065, 10, -4 },
              { 38216, 10, -4 },
              { -3833, 10, -3 },
              { 12822, 10, -4 },
              { 18436, 10, -4 },
              { -62726, 10, -4 },
              { -38864, 10, -4 },
              { -20533, 10, -4 },
              { -72295, 10, -4 },
              { -69248, 10, -4 },
              { -57783, 10, -4 },
              { 8715, 10, -4 },
              { -84457, 10, -4 },
              { -82925, 10, -4 },
              { -81495, 10, -4 },
              { -609, 10, -4 },
              { 26768, 10, -4 },
              { 63319, 10, -4 },
              { 49725, 10, -4 },
              { 68038, 10, -4 },
              { 24875, 10, -4 },
              { 49434, 10, -4 },
              { 44828, 10, -4 }
            },
            y {
              { 4403, 10, -4 },
              { -21169, 10, -4 },
              { 8694, 10, -4 },
              { -4157, 10, -4 },
              { -10907, 10, -4 },
              { 7701, 10, -4 },
              { 12387, 10, -4 },
              { 468, 10, -4 },
              { 28, 10, -4 },
              { 12163, 10, -4 },
              { 18436, 10, -4 },
              { -11672, 10, -4 },
              { -11896, 10, -4 },
              { -128, 10, -2 },
              { 19117, 10, -4 },
              { -218, 10, -4 },
              { 25507, 10, -4 },
              { 455, 10, -4 },
              { -2843, 10, -4 },
              { -23069, 10, -4 },
              { 11944, 10, -4 },
              { 26935, 10, -4 },
              { -2497, 10, -3 },
              { 12595, 10, -4 },
              { 27587, 10, -4 },
              { 20415, 10, -4 },
              { -30552, 10, -4 },
              { -3019, 10, -3 },
              { -24392, 10, -4 },
              { 21445, 10, -4 },
              { 27744, 10, -4 },
              { 17477, 10, -4 },
              { -21054, 10, -4 },
              { -21582, 10, -4 },
              { -1767, 10, -3 },
              { 25731, 10, -4 },
              { 27359, 10, -4 },
              { 33849, 10, -4 },
              { 8093, 10, -4 },
              { 4613, 10, -4 },
              { -9683, 10, -4 },
              { 6267, 10, -4 },
              { -30228, 10, -4 },
              { 32544, 10, -4 },
              { 7004, 10, -4 },
              { 3367, 10, -3 },
              { 20918, 10, -4 },
              { -34429, 10, -4 },
              { -33713, 10, -4 },
              { -22009, 10, -4 }
            },
            z {
              { -17347, 10, -4 },
              { -6887, 10, -4 },
              { -10324, 10, -4 },
              { -19563, 10, -4 },
              { 2067, 10, -4 },
              { 13, 10, -4 },
              { 1183, 10, -4 },
              { 3436, 10, -4 },
              { -111, 10, -3 },
              { -1114, 10, -4 },
              { -5919, 10, -4 },
              { 3391, 10, -4 },
              { 1091, 10, -4 },
              { 653, 10, -4 },
              { -41, 10, -3 },
              { -3541, 10, -4 },
              { 1203, 10, -4 },
              { 5924, 10, -4 },
              { -7431, 10, -4 },
              { 5979, 10, -4 },
              { -6541, 10, -4 },
              { 10796, 10, -4 },
              { 4374, 10, -4 },
              { -1393, 10, -4 },
              { 15943, 10, -4 },
              { 9849, 10, -4 },
              { 1342, 10, -3 },
              { 7297, 10, -4 },
              { -5037, 10, -4 },
              { -2808, 10, -4 },
              { -3769, 10, -4 },
              { -16833, 10, -4 },
              { 5047, 10, -4 },
              { 764, 10, -4 },
              { 7896, 10, -4 },
              { -6592, 10, -4 },
              { 10946, 10, -4 },
              { -761, 10, -4 },
              { 9998, 10, -4 },
              { -2665, 10, -4 },
              { 7528, 10, -4 },
              { 14886, 10, -4 },
              { 12255, 10, -4 },
              { 15639, 10, -4 },
              { -6135, 10, -4 },
              { 247, 10, -2 },
              { 13861, 10, -4 },
              { 23214, 10, -4 },
              { 11364, 10, -4 },
              { -13239, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "002CAC0D00000004"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 771925, 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 { 40603, 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 {
                  "10006869 2 18200869561721120061",
                  "10165383 225 18260554454985986428",
                  "10411042 1 17978510837433167482",
                  "10674148 151 18339358674264015904",
                  "1100329 8 17691121540120386128",
                  "12717326 120 16227194663314156907",
                  "12788726 201 17346324748289222329",
                  "13073987 5 18408609137452995833",
                  "13533116 47 18409731733680674827",
                  "13540713 4 17751343007079722765",
                  "13692114 37 18191303990621145379",
                  "13878862 14 18191846982035102701",
                  "14461889 52 17968667119976567011",
                  "14739800 52 18201431484992339097",
                  "14849402 71 18408610249032094752",
                  "14955137 171 18126002668087042734",
                  "15183329 4 11023836067603117389",
                  "15420108 30 18340194306510012254",
                  "15475509 35 16805874075231572322",
                  "15927050 60 18339639070196710402",
                  "17844677 252 18338240350051144467",
                  "21033648 144 18261384538915062455",
                  "21033648 29 18055623165433066520",
                  "21403212 168 18342170094840130488",
                  "21452121 103 18409165515272848523",
                  "21792934 111 18114747037253904689",
                  "22122407 14 18198071279090300377",
                  "22182313 1 17532072947770517967",
                  "22956985 138 17242431838714769674",
                  "23559900 14 18113626659429968639",
                  "3411729 13 18410009953362234466",
                  "34797466 226 17846789485847527503",
                  "350125 39 18261958423311562261",
                  "38695281 34 18131070476045513334",
                  "4073 2 18113909298791203067",
                  "4093350 32 17703794695529917990",
                  "4112364 45 17774422972081226712",
                  "4144715 1 18336275548574001611",
                  "4340502 62 18408884066229530414",
                  "5104073 3 18336274453531219857",
                  "5109719 28 18195819680871221441",
                  "513532 50 18271817813135183270",
                  "5265222 85 17976546327855142244",
                  "5385378 56 18408600370886479906",
                  "552612 73 18116145576419332285",
                  "5895379 119 17200809791099806480",
                  "59755656 215 18408889546507651324",
                  "67856867 119 18411697652319001675",
                  "9849439 229 18191308389178852692"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 56196, 10, -2 },
                  { 175, 10, -1 },
                  { 369, 10, -2 },
                  { 117, 10, -2 },
                  { 267, 10, -1 },
                  { 106, 10, -2 },
                  { -11, 10, -2 },
                  { -874, 10, -2 },
                  { 38, 10, -1 },
                  { -572, 10, -2 },
                  { 13, 10, -1 },
                  { -133, 10, -2 },
                  { -12, 10, -2 },
                  { 71, 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 { 1223049, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3066, 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 {
              4,
              103,
              243,
              142,
              154,
              229,
              134,
              252,
              137,
              188,
              263,
              191,
              182,
              109,
              37,
              146,
              127,
              59,
              241,
              155,
              73,
              168,
              248,
              82,
              212,
              249,
              118,
              63,
              258,
              66,
              173,
              114,
              138,
              25,
              186,
              227,
              143,
              172,
              101,
              232,
              253,
              32,
              224,
              255,
              192,
              58,
              156,
              242,
              10,
              39,
              71,
              181,
              106,
              251,
              67,
              179,
              62,
              169,
              267,
              167,
              81,
              196,
              68,
              230,
              147,
              144,
              183,
              79,
              45,
              164,
              197,
              112,
              123,
              47,
              195,
              29,
              111,
              222,
              265,
              233,
              116,
              180,
              176,
              257,
              99,
              69,
              100,
              139,
              107,
              141,
              166,
              239,
              31,
              213,
              193,
              236,
              211,
              205,
              157,
              86,
              202,
              8,
              149,
              254,
              102,
              43,
              259,
              30,
              89,
              247,
              54,
              51,
              130,
              194,
              145,
              42,
              9,
              231,
              34,
              158,
              41,
              64,
              201,
              92,
              94,
              125,
              214,
              237,
              117,
              165,
              3,
              72,
              220,
              115,
              162,
              129,
              19,
              260,
              266,
              122,
              209,
              223,
              28,
              170,
              50,
              200,
              126,
              11,
              151,
              178,
              235,
              225,
              6,
              57,
              240,
              244,
              76,
              261,
              208,
              152,
              190,
              77,
              1,
              250,
              87,
              40,
              113,
              98,
              219,
              221,
              91,
              238,
              105,
              95,
              24,
              108,
              150,
              234,
              128,
              75,
              161,
              13,
              78,
              135,
              262,
              12,
              5,
              133,
              199,
              189,
              48,
              83,
              2,
              210,
              153,
              90,
              84,
              132,
              184,
              226,
              88,
              18,
              21,
              97,
              216,
              7,
              171,
              187,
              159,
              15,
              53,
              36,
              177,
              245,
              22,
              16,
              38,
              61,
              120,
              207,
              148,
              14,
              26,
              60,
              228,
              56,
              218,
              163,
              74,
              52,
              246,
              80,
              17,
              65,
              256,
              93,
              264,
              174,
              198,
              204,
              33,
              104,
              175,
              185,
              131,
              215,
              35,
              96,
              136,
              23,
              206,
              160,
              124,
              70,
              55,
              20,
              203,
              217,
              110,
              49,
              121,
              27,
              46,
              119,
              85,
              140,
              44
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "42",
          "1 -0.19",
          "10 -0.15",
          "11 0.44",
          "12 -0.15",
          "13 -0.15",
          "14 0.12",
          "15 -0.14",
          "16 0.54",
          "17 0.14",
          "18 0.14",
          "19 0.62",
          "2 -0.28",
          "20 -0.11",
          "21 0.19",
          "22 -0.15",
          "23 0.09",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.01",
          "3 -0.57",
          "30 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.37",
          "39 0.37",
          "4 -0.57",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.54",
          "50 0.15",
          "6 -0.73",
          "7 -0.14",
          "8 -0.14",
          "9 0.09"
        }
      },
      {
        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 { 8, 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 {
          "8",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 donor",
          "5 2 23 27 28 29 rings",
          "6 15 21 22 24 25 26 rings",
          "6 7 8 9 10 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}