PC-Compounds ::= {
  {
    id {
      id cid 60537167
    },
    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,
        o,
        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,
        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,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        8,
        11,
        13,
        26,
        9,
        10,
        13,
        15,
        19,
        43,
        24,
        26,
        52,
        8,
        9,
        29,
        30,
        12,
        31,
        32,
        33,
        11,
        14,
        16,
        34,
        35,
        36,
        15,
        17,
        37,
        38,
        39,
        18,
        40,
        18,
        41,
        42,
        20,
        22,
        21,
        44,
        23,
        26,
        25,
        45,
        25,
        46,
        27,
        47,
        48,
        49,
        28,
        50,
        51,
        53,
        54,
        55
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 1,
        top 7,
        bottom 12,
        below 31,
        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,
          50,
          51,
          52,
          53,
          54,
          55
        },
        conformers {
          {
            x {
              { 41603, 10, -4 },
              { 22949, 10, -4 },
              { -35954, 10, -4 },
              { 31805, 10, -4 },
              { -555, 10, -4 },
              { -5561, 10, -3 },
              { 52525, 10, -4 },
              { 56305, 10, -4 },
              { 45695, 10, -4 },
              { 29934, 10, -4 },
              { 34764, 10, -4 },
              { 65623, 10, -4 },
              { 21315, 10, -4 },
              { 23482, 10, -4 },
              { 7261, 10, -4 },
              { 32918, 10, -4 },
              { 21832, 10, -4 },
              { 26566, 10, -4 },
              { -14203, 10, -4 },
              { -21091, 10, -4 },
              { -34757, 10, -4 },
              { -20981, 10, -4 },
              { -41535, 10, -4 },
              { -64047, 10, -4 },
              { -34648, 10, -4 },
              { -41935, 10, -4 },
              { -70347, 10, -4 },
              { -78915, 10, -4 },
              { 46328, 10, -4 },
              { 61744, 10, -4 },
              { 6155, 10, -3 },
              { 51367, 10, -4 },
              { 45751, 10, -4 },
              { 74813, 10, -4 },
              { 68591, 10, -4 },
              { 60991, 10, -4 },
              { 19914, 10, -4 },
              { 3525, 10, -4 },
              { 7135, 10, -4 },
              { 36311, 10, -4 },
              { 1689, 10, -3 },
              { 25243, 10, -4 },
              { 399, 10, -3 },
              { -16, 10, -1 },
              { -15735, 10, -4 },
              { -52093, 10, -4 },
              { -71812, 10, -4 },
              { -58102, 10, -4 },
              { -39907, 10, -4 },
              { -62511, 10, -4 },
              { -76539, 10, -4 },
              { -60005, 10, -4 },
              { -86791, 10, -4 },
              { -72922, 10, -4 },
              { -83701, 10, -4 }
            },
            y {
              { 6289, 10, -4 },
              { -25838, 10, -4 },
              { 16473, 10, -4 },
              { -5022, 10, -4 },
              { -20151, 10, -4 },
              { 483, 10, -3 },
              { -13379, 10, -4 },
              { -1394, 10, -4 },
              { -9401, 10, -4 },
              { 8904, 10, -4 },
              { 15193, 10, -4 },
              { -5831, 10, -4 },
              { -14045, 10, -4 },
              { 16542, 10, -4 },
              { -8965, 10, -4 },
              { 29022, 10, -4 },
              { 30283, 10, -4 },
              { 36522, 10, -4 },
              { -19571, 10, -4 },
              { -7523, 10, -4 },
              { -6941, 10, -4 },
              { -31039, 10, -4 },
              { -18409, 10, -4 },
              { 16399, 10, -4 },
              { -30458, 10, -4 },
              { 5624, 10, -4 },
              { 21261, 10, -4 },
              { 10625, 10, -4 },
              { -20535, 10, -4 },
              { -18707, 10, -4 },
              { 6173, 10, -4 },
              { -1566, 10, -4 },
              { -18107, 10, -4 },
              { -10149, 10, -4 },
              { 2627, 10, -4 },
              { -13446, 10, -4 },
              { 11891, 10, -4 },
              { -492, 10, -3 },
              { -1271, 10, -4 },
              { 34136, 10, -4 },
              { 36112, 10, -4 },
              { 47222, 10, -4 },
              { -29129, 10, -4 },
              { 1507, 10, -4 },
              { -4049, 10, -3 },
              { -18336, 10, -4 },
              { 13567, 10, -4 },
              { 24441, 10, -4 },
              { -39372, 10, -4 },
              { 24426, 10, -4 },
              { 30055, 10, -4 },
              { -4204, 10, -4 },
              { 7102, 10, -4 },
              { 2013, 10, -4 },
              { 14756, 10, -4 }
            },
            z {
              { 19609, 10, -4 },
              { -13528, 10, -4 },
              { 72, 10, -4 },
              { -8203, 10, -4 },
              { -3635, 10, -4 },
              { -3899, 10, -4 },
              { 3144, 10, -4 },
              { 11919, 10, -4 },
              { -9914, 10, -4 },
              { -5932, 10, -4 },
              { 5678, 10, -4 },
              { 23204, 10, -4 },
              { -10261, 10, -4 },
              { -15802, 10, -4 },
              { -7926, 10, -4 },
              { 7215, 10, -4 },
              { -1418, 10, -3 },
              { -2689, 10, -4 },
              { -897, 10, -4 },
              { -2302, 10, -4 },
              { 433, 10, -4 },
              { 3242, 10, -4 },
              { 4572, 10, -4 },
              { -5862, 10, -4 },
              { 5974, 10, -4 },
              { -1022, 10, -4 },
              { 7134, 10, -4 },
              { 13856, 10, -4 },
              { 8701, 10, -4 },
              { 462, 10, -4 },
              { 5966, 10, -4 },
              { -15102, 10, -4 },
              { -16583, 10, -4 },
              { 19081, 10, -4 },
              { 2951, 10, -3 },
              { 29584, 10, -4 },
              { -24961, 10, -4 },
              { -17391, 10, -4 },
              { -158, 10, -4 },
              { 16201, 10, -4 },
              { -21897, 10, -4 },
              { -1376, 10, -4 },
              { -2315, 10, -4 },
              { -5561, 10, -4 },
              { 4393, 10, -4 },
              { 7115, 10, -4 },
              { -13047, 10, -4 },
              { -1033, 10, -3 },
              { 9267, 10, -4 },
              { 1412, 10, -3 },
              { 5029, 10, -4 },
              { -5294, 10, -4 },
              { 712, 10, -3 },
              { 1697, 10, -3 },
              { 22793, 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 "039BB94F00000004"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 963486, 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 { 45676, 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 {
                  "10319926 262 18334575771536662970",
                  "10439779 11 18338793395171937704",
                  "11405975 8 18261956348520916427",
                  "11456790 92 18339929191063102649",
                  "12107183 9 18261384542481821392",
                  "12403259 118 18341327902486455510",
                  "12422481 6 18335693983483343236",
                  "12633257 1 18187077369138765278",
                  "12925494 130 18410858793819453137",
                  "13726171 33 18123202461142829065",
                  "14223995 32 18119236282103858581",
                  "14251764 38 18264488571075635575",
                  "14466204 15 18334570223003054994",
                  "15238133 3 18261112985164988606",
                  "16990350 14 17905326587157713744",
                  "17868525 174 18407755933150670878",
                  "20715895 44 18342176648464338841",
                  "21033648 29 17916567831036183762",
                  "21774942 28 16773520953978941033",
                  "21792934 111 18336549417438320867",
                  "21859007 373 17751062649148385325",
                  "23559900 14 18341622489987823502",
                  "2838139 119 18412540995196846181",
                  "3117164 225 18262227919651059346",
                  "3680242 22 18333732403606004457",
                  "4144715 1 18262244442343255258",
                  "5104073 3 18188494699909601931",
                  "53794403 172 18335714887474711133",
                  "57359948 33 13470135025707921833",
                  "6371009 1 18338793421411603445",
                  "7808743 9 17189542400177291724"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 55339, 10, -2 },
                  { 1789, 10, -2 },
                  { 391, 10, -2 },
                  { 155, 10, -2 },
                  { 2295, 10, -2 },
                  { 89, 10, -2 },
                  { -46, 10, -2 },
                  { 666, 10, -2 },
                  { -861, 10, -2 },
                  { 65, 10, -2 },
                  { 48, 10, -2 },
                  { -227, 10, -2 },
                  { 2, 10, -1 },
                  { -39, 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 { 1148748, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3145, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              4,
              103,
              106,
              49,
              85,
              145,
              21,
              201,
              125,
              67,
              175,
              53,
              137,
              2,
              101,
              3,
              17,
              38,
              155,
              93,
              129,
              176,
              186,
              139,
              55,
              156,
              197,
              69,
              160,
              169,
              57,
              63,
              122,
              72,
              40,
              142,
              48,
              29,
              194,
              91,
              182,
              150,
              117,
              147,
              98,
              36,
              143,
              193,
              128,
              87,
              94,
              75,
              181,
              174,
              68,
              130,
              170,
              70,
              165,
              124,
              104,
              166,
              138,
              178,
              71,
              80,
              73,
              78,
              126,
              43,
              61,
              141,
              100,
              202,
              15,
              25,
              6,
              191,
              26,
              39,
              108,
              184,
              9,
              148,
              118,
              96,
              14,
              180,
              132,
              189,
              79,
              32,
              52,
              8,
              19,
              168,
              188,
              140,
              86,
              65,
              111,
              7,
              95,
              46,
              123,
              99,
              20,
              74,
              5,
              45,
              110,
              185,
              151,
              77,
              161,
              47,
              12,
              133,
              162,
              81,
              89,
              44,
              76,
              171,
              51,
              54,
              109,
              66,
              157,
              1,
              204,
              97,
              131,
              200,
              34,
              102,
              107,
              116,
              173,
              41,
              82,
              163,
              11,
              136,
              84,
              153,
              31,
              59,
              203,
              114,
              127,
              30,
              158,
              149,
              152,
              18,
              105,
              60,
              167,
              120,
              154,
              92,
              22,
              190,
              195,
              172,
              83,
              90,
              10,
              177,
              62,
              196,
              24,
              16,
              88,
              112,
              198,
              121,
              37,
              179,
              13,
              192,
              33,
              135,
              119,
              56,
              28,
              183,
              146,
              50,
              199,
              115,
              42,
              144,
              58,
              64,
              164,
              159,
              187,
              23,
              113,
              27,
              134,
              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 {
          "34",
          "1 -0.33",
          "10 0.12",
          "11 0.1",
          "13 0.57",
          "14 -0.15",
          "15 0.43",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.1",
          "2 -0.57",
          "20 -0.15",
          "21 0.09",
          "22 -0.15",
          "23 -0.15",
          "24 0.3",
          "25 -0.15",
          "26 0.54",
          "3 -0.57",
          "37 0.15",
          "4 -0.48",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.4",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "49 0.15",
          "5 -0.87",
          "52 0.37",
          "6 -0.73",
          "8 0.23",
          "9 0.3"
        }
      },
      {
        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 { 9, 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 28 hydrophobe",
          "1 3 acceptor",
          "1 5 cation",
          "1 5 donor",
          "1 6 donor",
          "6 10 11 14 16 17 18 rings",
          "6 19 20 21 22 23 25 rings",
          "7 1 4 7 8 9 10 11 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 2
    }
  }
}