PC-Compounds ::= {
  {
    id {
      id cid 168836
    },
    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,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        21,
        21,
        21
      },
      aid2 {
        13,
        18,
        21,
        20,
        45,
        13,
        14,
        39,
        6,
        7,
        22,
        23,
        8,
        24,
        25,
        11,
        12,
        26,
        9,
        27,
        28,
        10,
        29,
        30,
        13,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        15,
        40,
        41,
        16,
        17,
        18,
        42,
        19,
        43,
        20,
        20,
        44,
        46,
        47,
        48
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        single,
        single,
        double,
        single,
        double,
        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 {
              { 18874, 10, -4 },
              { -26584, 10, -4 },
              { -38872, 10, -4 },
              { 13613, 10, -4 },
              { 18099, 10, -4 },
              { 29243, 10, -4 },
              { 4249, 10, -4 },
              { 2678, 10, -3 },
              { 37761, 10, -4 },
              { 35193, 10, -4 },
              { 4598, 10, -4 },
              { -6809, 10, -4 },
              { 2183, 10, -3 },
              { 322, 10, -4 },
              { -1008, 10, -3 },
              { -1358, 10, -3 },
              { -16247, 10, -4 },
              { -23249, 10, -4 },
              { -25912, 10, -4 },
              { -29415, 10, -4 },
              { -19814, 10, -4 },
              { 17634, 10, -4 },
              { 20713, 10, -4 },
              { 38639, 10, -4 },
              { 30771, 10, -4 },
              { 1492, 10, -4 },
              { 17286, 10, -4 },
              { 25835, 10, -4 },
              { 47508, 10, -4 },
              { 38224, 10, -4 },
              { 35948, 10, -4 },
              { 42979, 10, -4 },
              { 10919, 10, -4 },
              { -544, 10, -3 },
              { 8259, 10, -4 },
              { -16576, 10, -4 },
              { -7344, 10, -4 },
              { -5004, 10, -4 },
              { 16807, 10, -4 },
              { 26, 10, -4 },
              { -1633, 10, -4 },
              { -8491, 10, -4 },
              { -13591, 10, -4 },
              { -30631, 10, -4 },
              { -41997, 10, -4 },
              { -23677, 10, -4 },
              { -22042, 10, -4 },
              { -905, 10, -3 }
            },
            y {
              { -2036, 10, -3 },
              { 4299, 10, -4 },
              { 10039, 10, -4 },
              { -25474, 10, -4 },
              { 31423, 10, -4 },
              { 22602, 10, -4 },
              { 28462, 10, -4 },
              { 762, 10, -3 },
              { -1219, 10, -4 },
              { -15985, 10, -4 },
              { 30809, 10, -4 },
              { 36948, 10, -4 },
              { -2075, 10, -3 },
              { -30589, 10, -4 },
              { -1979, 10, -3 },
              { -12641, 10, -4 },
              { -16909, 10, -4 },
              { -2612, 10, -4 },
              { -6878, 10, -4 },
              { 27, 10, -3 },
              { 736, 10, -4 },
              { 29957, 10, -4 },
              { 41954, 10, -4 },
              { 2533, 10, -3 },
              { 24727, 10, -4 },
              { 1803, 10, -3 },
              { 4823, 10, -4 },
              { 5595, 10, -4 },
              { 1637, 10, -4 },
              { 37, 10, -3 },
              { -1774, 10, -3 },
              { -22095, 10, -4 },
              { 23485, 10, -4 },
              { 29802, 10, -4 },
              { 40844, 10, -4 },
              { 3446, 10, -3 },
              { 3519, 10, -3 },
              { 4763, 10, -3 },
              { -25195, 10, -4 },
              { -35502, 10, -4 },
              { -38346, 10, -4 },
              { -1533, 10, -3 },
              { -22394, 10, -4 },
              { -473, 10, -3 },
              { 10647, 10, -4 },
              { 7247, 10, -4 },
              { -9562, 10, -4 },
              { 2651, 10, -4 }
            },
            z {
              { -1556, 10, -3 },
              { -17158, 10, -4 },
              { 7107, 10, -4 },
              { 6485, 10, -4 },
              { 8404, 10, -4 },
              { 2675, 10, -4 },
              { 2336, 10, -4 },
              { 4751, 10, -4 },
              { -1191, 10, -4 },
              { 177, 10, -3 },
              { -12787, 10, -4 },
              { 8627, 10, -4 },
              { -3646, 10, -4 },
              { 406, 10, -3 },
              { 4833, 10, -4 },
              { -6621, 10, -4 },
              { 17009, 10, -4 },
              { -5902, 10, -4 },
              { 17729, 10, -4 },
              { 6274, 10, -4 },
              { -29194, 10, -4 },
              { 19269, 10, -4 },
              { 6783, 10, -4 },
              { 7646, 10, -4 },
              { -7962, 10, -4 },
              { 4197, 10, -4 },
              { 101, 10, -4 },
              { 1549, 10, -3 },
              { 2929, 10, -4 },
              { -12032, 10, -4 },
              { 1256, 10, -3 },
              { -2947, 10, -4 },
              { -17893, 10, -4 },
              { -17068, 10, -4 },
              { -15204, 10, -4 },
              { 4342, 10, -4 },
              { 19422, 10, -4 },
              { 7019, 10, -4 },
              { 16121, 10, -4 },
              { -5738, 10, -4 },
              { 1155, 10, -3 },
              { -15812, 10, -4 },
              { 26006, 10, -4 },
              { 27279, 10, -4 },
              { 16298, 10, -4 },
              { -37106, 10, -4 },
              { -32188, 10, -4 },
              { -28491, 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 "0002938400000004"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 407104, 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 { 41011, 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 18196663899758402000",
                  "11640471 11 17131840897022895142",
                  "12156800 1 16399225093940002492",
                  "12539773 59 17417543534749978297",
                  "12553582 1 18412824677428414312",
                  "12596599 1 17704069625060703438",
                  "12633257 1 18334005129665586106",
                  "128993 33 17690013648620817668",
                  "13122387 1 18123189266944558472",
                  "13140716 1 18337950199045492722",
                  "14114207 22 16384998667496158544",
                  "14251751 93 17180815572040166028",
                  "18219364 16 18262792007464651010",
                  "19930381 70 18339360880869254011",
                  "20621476 13 18411416219743695168",
                  "20905425 154 13367951491325447946",
                  "238 59 17907261649863496732",
                  "2803657 2 16316927614905164070",
                  "3014063 31 18122909733082198985",
                  "35225 105 17330285969720637852",
                  "3524813 1 18040712563045403910",
                  "6438718 38 17553476986125589386"
                }
              },
              {
                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 },
                  { 571, 10, -2 },
                  { 463, 10, -2 },
                  { 182, 10, -2 },
                  { 115, 10, -2 },
                  { 196, 10, -2 },
                  { -113, 10, -2 },
                  { 21, 10, -2 },
                  { 59, 10, -2 },
                  { 266, 10, -2 },
                  { 66, 10, -2 },
                  { -168, 10, -2 },
                  { 21, 10, -2 },
                  { 79, 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 { 814689, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2439, 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,
              140,
              132,
              145,
              217,
              89,
              53,
              28,
              147,
              97,
              274,
              42,
              333,
              32,
              100,
              267,
              200,
              323,
              331,
              253,
              108,
              170,
              12,
              264,
              74,
              20,
              165,
              346,
              281,
              24,
              306,
              214,
              8,
              182,
              92,
              61,
              7,
              197,
              227,
              6,
              5,
              124,
              268,
              304,
              137,
              143,
              255,
              93,
              173,
              316,
              102,
              118,
              16,
              290,
              58,
              336,
              15,
              62,
              148,
              307,
              128,
              226,
              341,
              1,
              47,
              248,
              190,
              321,
              161,
              54,
              302,
              17,
              219,
              26,
              169,
              129,
              46,
              112,
              30,
              298,
              72,
              201,
              349,
              320,
              240,
              168,
              337,
              35,
              13,
              127,
              223,
              87,
              198,
              91,
              282,
              187,
              322,
              33,
              109,
              23,
              305,
              221,
              110,
              11,
              244,
              80,
              203,
              39,
              45,
              347,
              2,
              289,
              310,
              283,
              22,
              318,
              141,
              309,
              326,
              78,
              155,
              312,
              178,
              114,
              340,
              287,
              95,
              40,
              9,
              236,
              206,
              166,
              119,
              48,
              308,
              210,
              21,
              279,
              69,
              36,
              57,
              138,
              65,
              185,
              25,
              275,
              10,
              156,
              111,
              115,
              342,
              176,
              70,
              222,
              351,
              328,
              98,
              64,
              193,
              329,
              83,
              34,
              149,
              317,
              353,
              96,
              194,
              293,
              85,
              19,
              117,
              259,
              38,
              76,
              232,
              213,
              257,
              81,
              263,
              260,
              150,
              352,
              41,
              277,
              211,
              195,
              284,
              77,
              209,
              29,
              273,
              205,
              113,
              220,
              225,
              75,
              251,
              174,
              332,
              88,
              192,
              191,
              130,
              237,
              204,
              175,
              51,
              229,
              228,
              286,
              14,
              230,
              116,
              94,
              334,
              60,
              142,
              266,
              99,
              90,
              324,
              43,
              68,
              177,
              338,
              101,
              215,
              212,
              258,
              134,
              208,
              319,
              84,
              3,
              327,
              37,
              163,
              121,
              354,
              188,
              343,
              151,
              158,
              71,
              265,
              73,
              44,
              183,
              339,
              301,
              162,
              105,
              56,
              295,
              330,
              152,
              245,
              272,
              126,
              291,
              238,
              120,
              135,
              18,
              144,
              52,
              224,
              49,
              234,
              261,
              63,
              103,
              348,
              294,
              123,
              311,
              122,
              345,
              250,
              254,
              157,
              79,
              146,
              262,
              216,
              50,
              350,
              231,
              133,
              104,
              246,
              172,
              271,
              171,
              292,
              136,
              288,
              186,
              107,
              164,
              233,
              335,
              189,
              247,
              67,
              196,
              199,
              167,
              243,
              239,
              270,
              235,
              256,
              303,
              55,
              241,
              296,
              300,
              160,
              27,
              179,
              269,
              355,
              242,
              31,
              106,
              252,
              86,
              180,
              325,
              344,
              202,
              278,
              313,
              125,
              315,
              249,
              181,
              207,
              66,
              131,
              59,
              139,
              314,
              297,
              276,
              82,
              184,
              218,
              153,
              299,
              285,
              154,
              280,
              159
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "19",
          "1 -0.57",
          "10 0.06",
          "13 0.57",
          "14 0.44",
          "15 -0.14",
          "16 -0.15",
          "17 -0.15",
          "18 0.08",
          "19 -0.15",
          "2 -0.36",
          "20 0.08",
          "21 0.28",
          "3 -0.53",
          "39 0.37",
          "4 -0.73",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.45"
        }
      },
      {
        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 { 1, 10, 1 }
      },
      {
        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 acceptor",
          "1 3 donor",
          "1 4 donor",
          "3 5 6 7 hydrophobe",
          "3 7 11 12 hydrophobe",
          "3 8 9 10 hydrophobe",
          "6 15 16 17 18 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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 6
    }
  }
}