PC-Compounds ::= {
  {
    id {
      id cid 69222169
    },
    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 {
        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,
        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,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        9,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        27
      },
      aid2 {
        21,
        27,
        6,
        7,
        32,
        6,
        10,
        8,
        10,
        6,
        8,
        13,
        11,
        28,
        29,
        14,
        10,
        12,
        30,
        31,
        15,
        17,
        19,
        20,
        16,
        33,
        18,
        34,
        21,
        35,
        18,
        37,
        22,
        36,
        38,
        24,
        39,
        25,
        40,
        23,
        23,
        41,
        42,
        26,
        43,
        26,
        44,
        45,
        46,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 39664, 10, -4 },
              { -13512, 10, -4 },
              { -9807, 10, -4 },
              { -24649, 10, -4 },
              { -28776, 10, -4 },
              { -17457, 10, -4 },
              { -284, 10, -4 },
              { -32071, 10, -4 },
              { -5743, 10, -4 },
              { -13922, 10, -4 },
              { 8856, 10, -4 },
              { 8844, 10, -4 },
              { -36609, 10, -4 },
              { -43335, 10, -4 },
              { 20163, 10, -4 },
              { -47812, 10, -4 },
              { 6023, 10, -4 },
              { -51176, 10, -4 },
              { 12674, 10, -4 },
              { 18438, 10, -4 },
              { 28637, 10, -4 },
              { 14498, 10, -4 },
              { 25805, 10, -4 },
              { 261, 10, -2 },
              { 31864, 10, -4 },
              { 35695, 10, -4 },
              { 47891, 10, -4 },
              { 3576, 10, -4 },
              { -452, 10, -4 },
              { -9925, 10, -4 },
              { -6552, 10, -4 },
              { -20877, 10, -4 },
              { -34224, 10, -4 },
              { -46183, 10, -4 },
              { 22447, 10, -4 },
              { -2725, 10, -4 },
              { -53876, 10, -4 },
              { -59902, 10, -4 },
              { 5286, 10, -4 },
              { 15588, 10, -4 },
              { 12288, 10, -4 },
              { 31954, 10, -4 },
              { 29083, 10, -4 },
              { 39333, 10, -4 },
              { 46146, 10, -4 },
              { 56185, 10, -4 },
              { 52281, 10, -4 },
              { 42496, 10, -4 }
            },
            y {
              { 11381, 10, -4 },
              { 1514, 10, -3 },
              { -7525, 10, -4 },
              { -19361, 10, -4 },
              { 3736, 10, -4 },
              { 3409, 10, -4 },
              { 17058, 10, -4 },
              { -8258, 10, -4 },
              { -30747, 10, -4 },
              { -18391, 10, -4 },
              { 2176, 10, -3 },
              { -29019, 10, -4 },
              { 15284, 10, -4 },
              { -832, 10, -3 },
              { 14303, 10, -4 },
              { 14938, 10, -4 },
              { 33575, 10, -4 },
              { 3121, 10, -4 },
              { -29141, 10, -4 },
              { -27308, 10, -4 },
              { 18661, 10, -4 },
              { 37933, 10, -4 },
              { 30476, 10, -4 },
              { -27552, 10, -4 },
              { -2572, 10, -3 },
              { -25842, 10, -4 },
              { 16411, 10, -4 },
              { 8072, 10, -4 },
              { 24815, 10, -4 },
              { -38945, 10, -4 },
              { -3406, 10, -3 },
              { 21043, 10, -4 },
              { 24706, 10, -4 },
              { -17442, 10, -4 },
              { 51, 10, -2 },
              { 39513, 10, -4 },
              { 2384, 10, -3 },
              { 2767, 10, -4 },
              { -30461, 10, -4 },
              { -27159, 10, -4 },
              { 4714, 10, -3 },
              { 34439, 10, -4 },
              { -27634, 10, -4 },
              { -24364, 10, -4 },
              { -24582, 10, -4 },
              { 9375, 10, -4 },
              { 26101, 10, -4 },
              { 16722, 10, -4 }
            },
            z {
              { -6264, 10, -4 },
              { 16499, 10, -4 },
              { 11379, 10, -4 },
              { -3463, 10, -4 },
              { 15, 10, -2 },
              { 9597, 10, -4 },
              { 21486, 10, -4 },
              { -5021, 10, -4 },
              { 6327, 10, -4 },
              { 4651, 10, -4 },
              { 10513, 10, -4 },
              { 2592, 10, -4 },
              { -203, 10, -4 },
              { -13212, 10, -4 },
              { 7178, 10, -4 },
              { -8447, 10, -4 },
              { 3661, 10, -4 },
              { -14958, 10, -4 },
              { -10819, 10, -4 },
              { 1257, 10, -3 },
              { -3007, 10, -4 },
              { -6525, 10, -4 },
              { -9858, 10, -4 },
              { -14254, 10, -4 },
              { 9137, 10, -4 },
              { -4275, 10, -4 },
              { -16783, 10, -4 },
              { 26452, 10, -4 },
              { 29248, 10, -4 },
              { 338, 10, -4 },
              { 16759, 10, -4 },
              { 20191, 10, -4 },
              { 4645, 10, -4 },
              { -18422, 10, -4 },
              { 12486, 10, -4 },
              { 6178, 10, -4 },
              { -9809, 10, -4 },
              { -21416, 10, -4 },
              { -18679, 10, -4 },
              { 23056, 10, -4 },
              { -11848, 10, -4 },
              { -17866, 10, -4 },
              { -24697, 10, -4 },
              { 16904, 10, -4 },
              { -6949, 10, -4 },
              { -18038, 10, -4 },
              { -14175, 10, -4 },
              { -2631, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "04203F1900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 942405, 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 { 40769, 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 {
                  "107951 10 17387411452750088106",
                  "10871710 139 17690298014020633290",
                  "11045515 52 17978221661120282243",
                  "11370993 70 18193271029696771020",
                  "11513181 2 17700146395890651878",
                  "11578080 2 17458929075078517371",
                  "12156800 1 13898205907706445028",
                  "12166972 35 17970628476341935462",
                  "13122387 1 17255974364377325140",
                  "14114207 22 18042384916716914762",
                  "14725015 67 17618499226634153378",
                  "14790565 3 16616730359867555801",
                  "14931854 50 18341621433747063772",
                  "15210252 30 18119527635204143102",
                  "15338160 23 9912421092696404957",
                  "15463212 79 17469029420872652160",
                  "17492 54 18335997367789824854",
                  "19026451 147 18340482270818238846",
                  "20764821 26 18045496409463080948",
                  "21860390 5 18341323410145758710",
                  "22907989 373 17541940236101863799",
                  "23559900 14 18341884221157512577",
                  "238 59 18268427008815339318",
                  "26353 1 18051407375320395909",
                  "27425 322 16588305054815121677",
                  "3298306 158 18266739258482365215",
                  "35225 105 17621331559701470782",
                  "354706 35 17333073725549886452",
                  "4280585 95 18195240019284446850",
                  "463206 1 18341613698236786280",
                  "5085150 59 18270110353382072296"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 53483, 10, -2 },
                  { 844, 10, -2 },
                  { 526, 10, -2 },
                  { 162, 10, -2 },
                  { 566, 10, -2 },
                  { 19, 10, -2 },
                  { -15, 10, -2 },
                  { 112, 10, -2 },
                  { 507, 10, -2 },
                  { -537, 10, -2 },
                  { 26, 10, -2 },
                  { -21, 10, -2 },
                  { 25, 10, -2 },
                  { -84, 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 { 1174983, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2862, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              189,
              229,
              20,
              121,
              159,
              166,
              101,
              207,
              59,
              129,
              244,
              163,
              106,
              35,
              41,
              169,
              34,
              160,
              218,
              107,
              9,
              206,
              117,
              209,
              96,
              192,
              167,
              188,
              65,
              140,
              64,
              193,
              235,
              144,
              162,
              239,
              63,
              205,
              234,
              155,
              153,
              130,
              51,
              237,
              99,
              208,
              110,
              174,
              14,
              31,
              210,
              43,
              102,
              8,
              173,
              200,
              128,
              139,
              202,
              48,
              100,
              217,
              17,
              194,
              18,
              104,
              77,
              2,
              76,
              72,
              154,
              30,
              245,
              98,
              45,
              27,
              112,
              241,
              196,
              60,
              70,
              135,
              62,
              126,
              39,
              134,
              120,
              71,
              201,
              123,
              111,
              119,
              242,
              183,
              148,
              179,
              213,
              247,
              40,
              227,
              74,
              32,
              186,
              21,
              204,
              84,
              195,
              90,
              198,
              118,
              137,
              231,
              172,
              168,
              44,
              175,
              58,
              181,
              203,
              190,
              180,
              94,
              226,
              178,
              238,
              46,
              211,
              7,
              97,
              91,
              215,
              47,
              151,
              52,
              19,
              243,
              12,
              22,
              161,
              223,
              191,
              152,
              146,
              38,
              89,
              165,
              53,
              79,
              87,
              105,
              82,
              212,
              136,
              225,
              221,
              50,
              36,
              142,
              73,
              61,
              122,
              182,
              176,
              132,
              15,
              109,
              83,
              10,
              232,
              66,
              4,
              228,
              220,
              187,
              103,
              246,
              230,
              157,
              158,
              147,
              171,
              143,
              116,
              248,
              127,
              92,
              93,
              23,
              224,
              26,
              54,
              133,
              115,
              80,
              86,
              222,
              5,
              37,
              236,
              28,
              240,
              78,
              67,
              49,
              150,
              141,
              233,
              25,
              57,
              219,
              216,
              81,
              75,
              124,
              170,
              156,
              24,
              197,
              16,
              199,
              138,
              6,
              214,
              131,
              184,
              149,
              113,
              145,
              88,
              69,
              3,
              13,
              108,
              85,
              114,
              125,
              56,
              185,
              33,
              11,
              164,
              55,
              95,
              177,
              42,
              29,
              68
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "40",
          "1 -0.36",
          "10 0.48",
          "11 -0.14",
          "12 -0.14",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.87",
          "20 -0.15",
          "21 0.08",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.28",
          "3 -0.62",
          "32 0.4",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.62",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "6 0.41",
          "7 0.51",
          "8 0.31",
          "9 0.29"
        }
      },
      {
        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 { 6, 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 1 acceptor",
          "1 2 donor",
          "3 2 3 6 cation",
          "3 3 4 10 cation",
          "6 11 15 17 21 22 23 rings",
          "6 12 19 20 24 25 26 rings",
          "6 3 4 5 6 8 10 rings",
          "6 5 8 13 14 16 18 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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 8
    }
  }
}