PC-Compounds ::= {
  {
    id {
      id cid 70004552
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        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,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        21
      },
      aid2 {
        8,
        36,
        16,
        41,
        20,
        42,
        5,
        7,
        27,
        6,
        9,
        22,
        10,
        23,
        24,
        8,
        25,
        26,
        11,
        28,
        29,
        30,
        31,
        13,
        14,
        12,
        15,
        16,
        32,
        18,
        33,
        19,
        34,
        17,
        35,
        20,
        20,
        37,
        21,
        38,
        21,
        39,
        40
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 4,
        top 6,
        bottom 9,
        below 22,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 1,
        top 7,
        bottom 11,
        below 28,
        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
        },
        conformers {
          {
            x {
              { -14779, 10, -4 },
              { -25575, 10, -4 },
              { -36482, 10, -4 },
              { 13905, 10, -4 },
              { 27566, 10, -4 },
              { 33063, 10, -4 },
              { 658, 10, -3 },
              { -7715, 10, -4 },
              { 36035, 10, -4 },
              { 24728, 10, -4 },
              { -15379, 10, -4 },
              { -16982, 10, -4 },
              { 2746, 10, -3 },
              { 14293, 10, -4 },
              { -20855, 10, -4 },
              { -24062, 10, -4 },
              { -27936, 10, -4 },
              { 19759, 10, -4 },
              { 6591, 10, -4 },
              { -29539, 10, -4 },
              { 9325, 10, -4 },
              { 27628, 10, -4 },
              { 43329, 10, -4 },
              { 33908, 10, -4 },
              { 6409, 10, -4 },
              { 11378, 10, -4 },
              { 13983, 10, -4 },
              { -7427, 10, -4 },
              { 32724, 10, -4 },
              { 46465, 10, -4 },
              { 35944, 10, -4 },
              { -12854, 10, -4 },
              { 35548, 10, -4 },
              { 12067, 10, -4 },
              { -19682, 10, -4 },
              { -9782, 10, -4 },
              { -32146, 10, -4 },
              { 21879, 10, -4 },
              { -1537, 10, -4 },
              { 3319, 10, -4 },
              { -21088, 10, -4 },
              { -39503, 10, -4 }
            },
            y {
              { -35832, 10, -4 },
              { 14244, 10, -4 },
              { 20571, 10, -4 },
              { -16951, 10, -4 },
              { -1452, 10, -3 },
              { -1703, 10, -4 },
              { -25146, 10, -4 },
              { -27738, 10, -4 },
              { -26831, 10, -4 },
              { 10568, 10, -4 },
              { -14821, 10, -4 },
              { -6093, 10, -4 },
              { 18443, 10, -4 },
              { 14027, 10, -4 },
              { -11647, 10, -4 },
              { 5808, 10, -4 },
              { 255, 10, -4 },
              { 2978, 10, -3 },
              { 25363, 10, -4 },
              { 8983, 10, -4 },
              { 33239, 10, -4 },
              { -12926, 10, -4 },
              { 59, 10, -4 },
              { -3043, 10, -4 },
              { -20467, 10, -4 },
              { -349, 10, -2 },
              { -21302, 10, -4 },
              { -3332, 10, -3 },
              { -35741, 10, -4 },
              { -25059, 10, -4 },
              { -29106, 10, -4 },
              { -8552, 10, -4 },
              { 15836, 10, -4 },
              { 8014, 10, -4 },
              { -18345, 10, -4 },
              { -44104, 10, -4 },
              { 2607, 10, -4 },
              { 35907, 10, -4 },
              { 28055, 10, -4 },
              { 42058, 10, -4 },
              { 1045, 10, -3 },
              { 21087, 10, -4 }
            },
            z {
              { -1013, 10, -3 },
              { -18603, 10, -4 },
              { 6167, 10, -4 },
              { 3862, 10, -4 },
              { -866, 10, -4 },
              { 5656, 10, -4 },
              { -5647, 10, -4 },
              { -737, 10, -4 },
              { 2364, 10, -4 },
              { 2839, 10, -4 },
              { 108, 10, -3 },
              { -9682, 10, -4 },
              { -8344, 10, -4 },
              { 11425, 10, -4 },
              { 13509, 10, -4 },
              { -8015, 10, -4 },
              { 15178, 10, -4 },
              { -10943, 10, -4 },
              { 8827, 10, -4 },
              { 4414, 10, -4 },
              { -2357, 10, -4 },
              { -11734, 10, -4 },
              { 2174, 10, -4 },
              { 16531, 10, -4 },
              { -15569, 10, -4 },
              { -7071, 10, -4 },
              { 13076, 10, -4 },
              { 8706, 10, -4 },
              { -3051, 10, -4 },
              { -497, 10, -4 },
              { 13086, 10, -4 },
              { -19431, 10, -4 },
              { -15118, 10, -4 },
              { 20199, 10, -4 },
              { 21985, 10, -4 },
              { -11206, 10, -4 },
              { 24916, 10, -4 },
              { -19656, 10, -4 },
              { 1551, 10, -3 },
              { -4384, 10, -4 },
              { -26353, 10, -4 },
              { 15398, 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 "042C2F4800000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 45019, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 40601, 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 {
                  "104564 63 17835521518702588626",
                  "12596599 1 17632006442885435374",
                  "12633257 1 18190202121361487107",
                  "128993 33 18119256300687546208",
                  "13140716 1 18339074900493306186",
                  "14178342 30 18198048390808523288",
                  "14251751 93 18049451627935103884",
                  "14386348 128 18122352538374190200",
                  "14713325 29 16741452899171333588",
                  "17093844 170 17832136122295704056",
                  "17357779 13 17982163418911663670",
                  "17492 54 15528277525210859404",
                  "18219364 16 18336261254353062959",
                  "18785283 64 18192458323675211153",
                  "18981168 100 18127684048718850584",
                  "19930381 70 18267302032822292027",
                  "20600515 1 18200032829219242338",
                  "23419403 2 14794111758487892351",
                  "238 59 18118935136149961213",
                  "350125 39 18266743673761720258",
                  "3524813 1 17896598371486220527",
                  "70251023 43 17983018048700857350",
                  "7832392 63 18412825806931018530",
                  "81228 2 16394652745071480418"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 40958, 10, -2 },
                  { 576, 10, -2 },
                  { 446, 10, -2 },
                  { 132, 10, -2 },
                  { 0, 10, 0 },
                  { 78, 10, -2 },
                  { 7, 10, -2 },
                  { -57, 10, -2 },
                  { -45, 10, -2 },
                  { 166, 10, -2 },
                  { 85, 10, -2 },
                  { -69, 10, -2 },
                  { -38, 10, -2 },
                  { -55, 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 { 85808, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2319, 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 {
              3,
              141,
              52,
              244,
              176,
              259,
              331,
              123,
              293,
              196,
              316,
              337,
              159,
              149,
              211,
              261,
              224,
              264,
              114,
              128,
              250,
              72,
              194,
              195,
              11,
              193,
              276,
              49,
              281,
              70,
              215,
              115,
              47,
              13,
              148,
              162,
              37,
              344,
              4,
              263,
              242,
              207,
              284,
              272,
              183,
              178,
              97,
              245,
              317,
              257,
              324,
              8,
              210,
              21,
              266,
              255,
              310,
              294,
              33,
              89,
              75,
              275,
              192,
              251,
              103,
              5,
              167,
              346,
              212,
              230,
              10,
              289,
              45,
              142,
              307,
              253,
              252,
              6,
              318,
              309,
              208,
              290,
              95,
              99,
              277,
              104,
              87,
              258,
              239,
              30,
              160,
              292,
              90,
              285,
              111,
              34,
              243,
              305,
              158,
              24,
              108,
              181,
              229,
              94,
              77,
              297,
              101,
              333,
              265,
              58,
              336,
              246,
              74,
              147,
              308,
              92,
              29,
              43,
              40,
              42,
              91,
              62,
              216,
              131,
              169,
              312,
              170,
              311,
              153,
              209,
              273,
              126,
              98,
              171,
              139,
              36,
              234,
              71,
              203,
              57,
              218,
              121,
              161,
              321,
              217,
              214,
              9,
              25,
              151,
              339,
              233,
              201,
              301,
              100,
              105,
              204,
              188,
              112,
              81,
              144,
              14,
              163,
              17,
              326,
              63,
              348,
              84,
              82,
              313,
              328,
              300,
              145,
              15,
              83,
              173,
              55,
              274,
              125,
              138,
              213,
              41,
              164,
              177,
              283,
              268,
              231,
              227,
              291,
              222,
              191,
              237,
              16,
              51,
              186,
              202,
              182,
              269,
              67,
              302,
              330,
              50,
              323,
              345,
              232,
              7,
              175,
              53,
              26,
              256,
              270,
              168,
              247,
              132,
              106,
              282,
              109,
              39,
              119,
              279,
              278,
              342,
              288,
              332,
              325,
              322,
              351,
              155,
              228,
              136,
              335,
              306,
              102,
              319,
              48,
              78,
              129,
              271,
              66,
              76,
              199,
              341,
              150,
              85,
              226,
              27,
              12,
              206,
              146,
              249,
              69,
              88,
              329,
              80,
              79,
              32,
              187,
              154,
              116,
              304,
              240,
              122,
              185,
              327,
              2,
              20,
              200,
              205,
              124,
              299,
              248,
              44,
              238,
              117,
              340,
              65,
              18,
              113,
              96,
              64,
              219,
              46,
              338,
              143,
              343,
              220,
              262,
              133,
              137,
              296,
              320,
              73,
              347,
              135,
              286,
              180,
              287,
              241,
              298,
              166,
              235,
              110,
              152,
              31,
              134,
              295,
              184,
              19,
              54,
              197,
              60,
              93,
              221,
              315,
              236,
              118,
              260,
              59,
              61,
              38,
              225,
              1,
              130,
              254,
              189,
              314,
              172,
              56,
              107,
              157,
              35,
              223,
              156,
              334,
              349,
              303,
              267,
              165,
              127,
              23,
              350,
              28,
              68,
              120,
              179,
              22,
              140,
              86,
              174,
              198,
              280,
              190
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 -0.68",
          "10 -0.14",
          "11 -0.14",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 0.08",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.53",
          "20 0.08",
          "21 -0.15",
          "27 0.36",
          "3 -0.53",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.4",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.9",
          "40 0.15",
          "41 0.45",
          "42 0.45",
          "5 0.27",
          "6 0.14",
          "7 0.27",
          "8 0.42"
        }
      },
      {
        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 1 donor",
          "1 2 donor",
          "1 3 donor",
          "1 4 cation",
          "1 4 donor",
          "6 10 13 14 18 19 21 rings",
          "6 11 12 15 16 17 20 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 2,
      atom-chiral-def 1,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 10
    }
  }
}