PC-Compounds ::= {
  {
    id {
      id cid 60270881
    },
    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
      },
      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,
        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,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28
      },
      aid2 {
        17,
        21,
        28,
        8,
        13,
        7,
        13,
        30,
        8,
        14,
        36,
        8,
        11,
        29,
        12,
        15,
        16,
        13,
        17,
        18,
        31,
        32,
        33,
        19,
        20,
        21,
        34,
        35,
        17,
        37,
        18,
        38,
        39,
        23,
        40,
        24,
        41,
        25,
        23,
        24,
        26,
        42,
        43,
        27,
        44,
        45,
        46,
        47,
        28,
        48,
        49
      },
      order {
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 5,
        top 8,
        bottom 11,
        below 29,
        parity any,
        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
        },
        conformers {
          {
            x {
              { 742, 10, -4 },
              { 58889, 10, -4 },
              { 33568, 10, -4 },
              { 7801, 10, -4 },
              { 14756, 10, -4 },
              { 49932, 10, -4 },
              { 28274, 10, -4 },
              { 37229, 10, -4 },
              { -33713, 10, -4 },
              { -811, 10, -3 },
              { 2943, 10, -3 },
              { -46996, 10, -4 },
              { 5503, 10, -4 },
              { 60394, 10, -4 },
              { -22633, 10, -4 },
              { -31991, 10, -4 },
              { -9832, 10, -4 },
              { -1919, 10, -3 },
              { -48826, 10, -4 },
              { -57974, 10, -4 },
              { 60655, 10, -4 },
              { -72608, 10, -4 },
              { -61632, 10, -4 },
              { -7078, 10, -3 },
              { 62357, 10, -4 },
              { -86299, 10, -4 },
              { 61585, 10, -4 },
              { 59468, 10, -4 },
              { 31237, 10, -4 },
              { 11893, 10, -4 },
              { 26469, 10, -4 },
              { 39735, 10, -4 },
              { 22981, 10, -4 },
              { 5907, 10, -3 },
              { 69917, 10, -4 },
              { 521, 10, -2 },
              { -23507, 10, -4 },
              { -40283, 10, -4 },
              { -18042, 10, -4 },
              { -40624, 10, -4 },
              { -57006, 10, -4 },
              { -62945, 10, -4 },
              { -79252, 10, -4 },
              { 63955, 10, -4 },
              { -92648, 10, -4 },
              { -85985, 10, -4 },
              { -90959, 10, -4 },
              { 62461, 10, -4 },
              { 58221, 10, -4 }
            },
            y {
              { 5778, 10, -4 },
              { 23281, 10, -4 },
              { -249, 10, -3 },
              { -26229, 10, -4 },
              { -15621, 10, -4 },
              { -988, 10, -3 },
              { -20562, 10, -4 },
              { -9887, 10, -4 },
              { -26, 10, -2 },
              { -13215, 10, -4 },
              { -33673, 10, -4 },
              { 2897, 10, -4 },
              { -1892, 10, -3 },
              { -962, 10, -4 },
              { 4344, 10, -4 },
              { -14854, 10, -4 },
              { -962, 10, -4 },
              { -20161, 10, -4 },
              { 1672, 10, -3 },
              { -5626, 10, -4 },
              { 11776, 10, -4 },
              { 13497, 10, -4 },
              { 2202, 10, -3 },
              { -327, 10, -4 },
              { 14486, 10, -4 },
              { 19162, 10, -4 },
              { 28559, 10, -4 },
              { 33446, 10, -4 },
              { -22217, 10, -4 },
              { -9886, 10, -4 },
              { -32438, 10, -4 },
              { -37379, 10, -4 },
              { -41359, 10, -4 },
              { 1191, 10, -4 },
              { -6222, 10, -4 },
              { -16342, 10, -4 },
              { 13765, 10, -4 },
              { -20475, 10, -4 },
              { -29713, 10, -4 },
              { 23745, 10, -4 },
              { -16448, 10, -4 },
              { 32807, 10, -4 },
              { -7065, 10, -4 },
              { 7243, 10, -4 },
              { 12468, 10, -4 },
              { 28754, 10, -4 },
              { 20696, 10, -4 },
              { 3441, 10, -3 },
              { 43372, 10, -4 }
            },
            z {
              { -5863, 10, -4 },
              { -6776, 10, -4 },
              { -17974, 10, -4 },
              { 16599, 10, -4 },
              { -282, 10, -3 },
              { -3274, 10, -4 },
              { -2718, 10, -4 },
              { -8864, 10, -4 },
              { 2149, 10, -4 },
              { 5318, 10, -4 },
              { -10336, 10, -4 },
              { 514, 10, -4 },
              { 7001, 10, -4 },
              { -7703, 10, -4 },
              { -2707, 10, -4 },
              { 8588, 10, -4 },
              { -1123, 10, -4 },
              { 10174, 10, -4 },
              { 135, 10, -4 },
              { -676, 10, -4 },
              { 239, 10, -4 },
              { -263, 10, -3 },
              { -1438, 10, -4 },
              { -2249, 10, -4 },
              { 13617, 10, -4 },
              { -4314, 10, -4 },
              { 14906, 10, -4 },
              { 2223, 10, -4 },
              { 771, 10, -3 },
              { -107, 10, -2 },
              { -20816, 10, -4 },
              { -10228, 10, -4 },
              { -5945, 10, -4 },
              { -18362, 10, -4 },
              { -6461, 10, -4 },
              { 4259, 10, -4 },
              { -8048, 10, -4 },
              { 12795, 10, -4 },
              { 15232, 10, -4 },
              { 1333, 10, -4 },
              { -743, 10, -4 },
              { -1635, 10, -4 },
              { -3216, 10, -4 },
              { 21476, 10, -4 },
              { -10216, 10, -4 },
              { -9594, 10, -4 },
              { 547, 10, -3 },
              { 23946, 10, -4 },
              { -1853, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0397A92100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 656362, 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 { 40597, 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 {
                  "10673678 19 18201721764841780246",
                  "10835480 77 18412265025545288843",
                  "11007060 377 18408611344976268873",
                  "11135609 127 18343576322329326382",
                  "11211813 74 18339921524810774725",
                  "11386260 185 17988653982696726212",
                  "11408170 108 8214136362331682633",
                  "11408170 253 17701264608096958321",
                  "11409948 41 16414933933637555462",
                  "12925494 130 18265330780161962856",
                  "13617811 41 14477243760504173664",
                  "13673619 4 9943813283303262266",
                  "14251764 30 9151185242180543706",
                  "14461889 52 17822021921074489579",
                  "14556957 393 16630257943159541905",
                  "14565420 104 18187078443065712522",
                  "14598715 104 17604139330092651525",
                  "14739800 52 18187920643107547298",
                  "15979999 66 17769671806640561206",
                  "19053607 189 18265614480522745144",
                  "19301679 30 11891319933981122638",
                  "20511986 3 18187920660604225991",
                  "20554085 129 17676483947518708075",
                  "20715895 44 18410013265067018744",
                  "20771845 171 16917072101100282063",
                  "20771845 65 17682385958792750970",
                  "21150785 3 17561079190473005887",
                  "21424621 283 18260830401580430467",
                  "21521721 280 18341620283139277531",
                  "21641784 216 15410625761176298946",
                  "21682296 61 9655576322987297613",
                  "21792934 111 17096078079244845493",
                  "23516275 100 18411695530474724132",
                  "23522609 53 17059512737910835747",
                  "23559900 14 18412539900138564537",
                  "23569943 247 10159160336179224957",
                  "23929065 36 17971197173193786155",
                  "24771293 8 18260828236901193261",
                  "2748736 6 18335979856791453636",
                  "2838139 119 18411979157191847366",
                  "3411729 13 18408316683732657970",
                  "34797466 226 17846224332164420207",
                  "3504750 166 7925910375524907003",
                  "3534868 343 17202213906525421510",
                  "4073 2 18334298686644172435",
                  "4093350 32 17775290438872955405",
                  "44317340 157 18131630076082387326",
                  "445580 167 18343293778649233173",
                  "465052 167 7997970172327397130",
                  "5104073 3 17894354358490831219",
                  "5109719 28 18337118963411521577",
                  "5372103 7 16414053370689434816",
                  "57091435 61 18409448072966426832",
                  "57634706 280 18260267451632407739",
                  "59682541 52 16917071045039499068",
                  "9831232 110 9943812179222088088",
                  "9980921 177 18041267769869039218"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 54138, 10, -2 },
                  { 2326, 10, -2 },
                  { 35, 10, -1 },
                  { 115, 10, -2 },
                  { 1243, 10, -2 },
                  { 45, 10, -2 },
                  { -14, 10, -2 },
                  { 2206, 10, -2 },
                  { 168, 10, -2 },
                  { -504, 10, -2 },
                  { -48, 10, -2 },
                  { -144, 10, -2 },
                  { -22, 10, -2 },
                  { 253, 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 { 1168317, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 299, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              57,
              27,
              80,
              31,
              58,
              77,
              142,
              133,
              116,
              16,
              76,
              64,
              18,
              23,
              146,
              47,
              15,
              147,
              137,
              92,
              93,
              34,
              43,
              101,
              19,
              143,
              125,
              6,
              62,
              129,
              138,
              105,
              17,
              107,
              140,
              50,
              40,
              135,
              21,
              113,
              102,
              141,
              37,
              65,
              89,
              20,
              48,
              110,
              156,
              74,
              149,
              118,
              59,
              153,
              97,
              119,
              99,
              14,
              38,
              100,
              127,
              157,
              148,
              54,
              7,
              56,
              25,
              24,
              12,
              78,
              120,
              26,
              61,
              41,
              123,
              45,
              88,
              71,
              73,
              28,
              42,
              124,
              33,
              44,
              29,
              49,
              86,
              139,
              151,
              35,
              82,
              104,
              152,
              10,
              84,
              79,
              155,
              3,
              9,
              5,
              11,
              106,
              52,
              131,
              67,
              134,
              53,
              46,
              96,
              112,
              8,
              70,
              132,
              126,
              144,
              115,
              117,
              22,
              51,
              94,
              114,
              85,
              39,
              55,
              145,
              130,
              13,
              103,
              128,
              136,
              121,
              75,
              2,
              90,
              122,
              109,
              98,
              150,
              30,
              69,
              95,
              83,
              111,
              36,
              4,
              108,
              87,
              81,
              68,
              154,
              66,
              72,
              60,
              32,
              91,
              63
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "37",
          "1 -0.19",
          "10 0.09",
          "13 0.54",
          "14 0.48",
          "15 -0.15",
          "16 -0.15",
          "17 0.19",
          "18 -0.15",
          "19 -0.15",
          "2 -0.28",
          "20 -0.15",
          "21 -0.04",
          "22 -0.14",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 0.14",
          "27 -0.15",
          "28 -0.01",
          "3 -0.57",
          "30 0.37",
          "36 0.37",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.73",
          "6 -0.73",
          "7 0.36",
          "8 0.57"
        }
      },
      {
        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 21 25 27 28 rings",
          "6 12 19 20 22 23 24 rings",
          "6 9 10 15 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}