PC-Compounds ::= {
  {
    id {
      id cid 651335
    },
    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,
        56,
        57,
        58,
        59,
        60,
        61
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        27,
        27,
        28,
        29,
        29,
        30,
        30,
        31,
        33,
        33
      },
      aid2 {
        18,
        24,
        26,
        31,
        33,
        32,
        33,
        11,
        16,
        17,
        8,
        19,
        20,
        10,
        19,
        10,
        26,
        28,
        57,
        12,
        13,
        34,
        14,
        35,
        36,
        15,
        37,
        38,
        15,
        39,
        40,
        41,
        42,
        19,
        43,
        44,
        21,
        45,
        46,
        20,
        22,
        47,
        48,
        49,
        25,
        26,
        23,
        50,
        51,
        24,
        52,
        53,
        54,
        55,
        27,
        56,
        28,
        29,
        30,
        31,
        58,
        32,
        59,
        32,
        60,
        61
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 18,
        above 1,
        top 20,
        bottom 22,
        below 47,
        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,
          56,
          57,
          58,
          59,
          60,
          61
        },
        conformers {
          {
            x {
              { 32574, 10, -4 },
              { 3127, 10, -4 },
              { -57592, 10, -4 },
              { -62963, 10, -4 },
              { 21901, 10, -4 },
              { 6518, 10, -4 },
              { 7174, 10, -4 },
              { -3027, 10, -4 },
              { -18195, 10, -4 },
              { -2577, 10, -4 },
              { 34492, 10, -4 },
              { 33088, 10, -4 },
              { 44698, 10, -4 },
              { 47414, 10, -4 },
              { 54899, 10, -4 },
              { 23908, 10, -4 },
              { 11934, 10, -4 },
              { 19355, 10, -4 },
              { 12678, 10, -4 },
              { 9032, 10, -4 },
              { -199, 10, -3 },
              { 18945, 10, -4 },
              { 33104, 10, -4 },
              { 41013, 10, -4 },
              { -11291, 10, -4 },
              { -533, 10, -3 },
              { -24808, 10, -4 },
              { -28031, 10, -4 },
              { -34478, 10, -4 },
              { -40803, 10, -4 },
              { -47019, 10, -4 },
              { -5009, 10, -3 },
              { -67659, 10, -4 },
              { 38811, 10, -4 },
              { 26929, 10, -4 },
              { 2895, 10, -3 },
              { 49639, 10, -4 },
              { 4011, 10, -3 },
              { 52073, 10, -4 },
              { 4771, 10, -3 },
              { 63179, 10, -4 },
              { 59164, 10, -4 },
              { 25557, 10, -4 },
              { 32795, 10, -4 },
              { 13909, 10, -4 },
              { 11852, 10, -4 },
              { 18253, 10, -4 },
              { 11918, 10, -4 },
              { -584, 10, -4 },
              { 16895, 10, -4 },
              { 1144, 10, -3 },
              { 34339, 10, -4 },
              { 36117, 10, -4 },
              { 43454, 10, -4 },
              { 50294, 10, -4 },
              { -8984, 10, -4 },
              { -20733, 10, -4 },
              { -32279, 10, -4 },
              { -43364, 10, -4 },
              { -71049, 10, -4 },
              { -76168, 10, -4 }
            },
            y {
              { 31276, 10, -4 },
              { -28458, 10, -4 },
              { 9781, 10, -4 },
              { -1608, 10, -4 },
              { -14683, 10, -4 },
              { 16587, 10, -4 },
              { -1079, 10, -4 },
              { 18462, 10, -4 },
              { -20107, 10, -4 },
              { 7627, 10, -4 },
              { -20721, 10, -4 },
              { -3547, 10, -3 },
              { -21064, 10, -4 },
              { -40703, 10, -4 },
              { -31418, 10, -4 },
              { -547, 10, -4 },
              { -16167, 10, -4 },
              { 36667, 10, -4 },
              { 4665, 10, -4 },
              { 26437, 10, -4 },
              { -14556, 10, -4 },
              { 49497, 10, -4 },
              { 54463, 10, -4 },
              { 41562, 10, -4 },
              { -7156, 10, -4 },
              { -21647, 10, -4 },
              { -5767, 10, -4 },
              { -12394, 10, -4 },
              { 1966, 10, -4 },
              { -11428, 10, -4 },
              { 2771, 10, -4 },
              { -3734, 10, -4 },
              { 6947, 10, -4 },
              { -15398, 10, -4 },
              { -40819, 10, -4 },
              { -37286, 10, -4 },
              { -11479, 10, -4 },
              { -24404, 10, -4 },
              { -40303, 10, -4 },
              { -5112, 10, -3 },
              { -26538, 10, -4 },
              { -36897, 10, -4 },
              { 5384, 10, -4 },
              { 986, 10, -4 },
              { -9382, 10, -4 },
              { -26218, 10, -4 },
              { 39096, 10, -4 },
              { 21293, 10, -4 },
              { 31347, 10, -4 },
              { 47384, 10, -4 },
              { 56584, 10, -4 },
              { 59252, 10, -4 },
              { 61604, 10, -4 },
              { 38789, 10, -4 },
              { 42109, 10, -4 },
              { -1968, 10, -4 },
              { -24799, 10, -4 },
              { 7183, 10, -4 },
              { -16497, 10, -4 },
              { 16414, 10, -4 },
              { 2093, 10, -4 }
            },
            z {
              { 182, 10, -4 },
              { -11008, 10, -4 },
              { 14167, 10, -4 },
              { -6377, 10, -4 },
              { 235, 10, -3 },
              { -738, 10, -3 },
              { -1994, 10, -3 },
              { -166, 10, -2 },
              { -10005, 10, -4 },
              { -24257, 10, -4 },
              { 6329, 10, -4 },
              { 9898, 10, -4 },
              { -4983, 10, -4 },
              { 9284, 10, -4 },
              { -32, 10, -3 },
              { -946, 10, -4 },
              { 12835, 10, -4 },
              { -1511, 10, -4 },
              { -9493, 10, -4 },
              { 2814, 10, -4 },
              { 7564, 10, -4 },
              { 6608, 10, -4 },
              { 5095, 10, -4 },
              { 5572, 10, -4 },
              { 13795, 10, -4 },
              { -5223, 10, -4 },
              { 8415, 10, -4 },
              { -3589, 10, -4 },
              { 14959, 10, -4 },
              { -9202, 10, -4 },
              { 9229, 10, -4 },
              { -2505, 10, -4 },
              { 4239, 10, -4 },
              { 14936, 10, -4 },
              { 2556, 10, -4 },
              { 19863, 10, -4 },
              { -6824, 10, -4 },
              { -14379, 10, -4 },
              { 19199, 10, -4 },
              { 5933, 10, -4 },
              { 4951, 10, -4 },
              { -8783, 10, -4 },
              { 8104, 10, -4 },
              { -7156, 10, -4 },
              { 21248, 10, -4 },
              { 17167, 10, -4 },
              { -12161, 10, -4 },
              { 12028, 10, -4 },
              { 4767, 10, -4 },
              { 17174, 10, -4 },
              { 3001, 10, -4 },
              { -4691, 10, -4 },
              { 12802, 10, -4 },
              { 15882, 10, -4 },
              { -186, 10, -4 },
              { 23048, 10, -4 },
              { -18653, 10, -4 },
              { 24216, 10, -4 },
              { -18442, 10, -4 },
              { -123, 10, -4 },
              { 9156, 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 "0009F04700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 72589, 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 { 66159, 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 {
                  "10050765 1 18339079415015760379",
                  "10439779 11 17839191710144832329",
                  "11621639 179 18261672580427744725",
                  "12166972 35 18343299232936160115",
                  "12236239 1 18270961246095647915",
                  "12516196 113 18336546002127060666",
                  "12608794 3 17972285608110961274",
                  "12788726 201 18048056090218899094",
                  "13134695 92 18335426733427676531",
                  "13165053 68 18123184873800195823",
                  "13590594 115 18266180534803371105",
                  "13726171 33 14201676386829481231",
                  "14068700 675 18058727996694511889",
                  "14415361 192 17314209096184717984",
                  "14713325 29 17618497684730389674",
                  "14739800 52 17773868873396591193",
                  "14849402 71 18410019848708597033",
                  "14955137 171 18337681806207258811",
                  "15219462 58 17901684974212210815",
                  "15347590 135 18042390350077950754",
                  "15420108 30 18048866696391529722",
                  "15439362 3 18337669823132413201",
                  "15664445 248 18271818895520046558",
                  "15927050 60 18124034795634059630",
                  "17980427 23 18130791105813591863",
                  "17980427 26 18196645409697587068",
                  "19301679 30 17833266424639640082",
                  "19302320 297 18125739898310221793",
                  "20642791 268 18271228521962582338",
                  "21033648 144 18262230136381542727",
                  "21033648 29 17022891368759895567",
                  "21304253 13 18340204081675489202",
                  "22182313 1 17459449152694595453",
                  "23559900 14 18408039611356479995",
                  "3388396 114 18199175373680880621",
                  "345986 75 17825658963768464938",
                  "3552219 110 17898028849690215302",
                  "376196 1 17484248822333281700",
                  "4058900 60 18049733111554853500",
                  "4112364 45 18342744014346176329",
                  "5171179 24 18336532833503987133",
                  "563151 97 17907009930425682124",
                  "5895379 119 17630629833401541673",
                  "6086070 43 18193258729638266781",
                  "79837 15 17399516118548062946",
                  "9981440 41 17832985331486529864"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 62576, 10, -2 },
                  { 119, 10, -1 },
                  { 641, 10, -2 },
                  { 148, 10, -2 },
                  { 1528, 10, -2 },
                  { 873, 10, -2 },
                  { 42, 10, -2 },
                  { -354, 10, -2 },
                  { -256, 10, -2 },
                  { -1464, 10, -2 },
                  { -146, 10, -2 },
                  { 57, 10, -2 },
                  { -12, 10, -2 },
                  { -73, 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 { 137427, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3387, 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 {
              1,
              74,
              6,
              68,
              313,
              157,
              209,
              173,
              167,
              99,
              187,
              331,
              18,
              324,
              292,
              23,
              303,
              225,
              4,
              283,
              216,
              97,
              327,
              219,
              156,
              130,
              139,
              293,
              69,
              134,
              280,
              133,
              220,
              302,
              155,
              212,
              83,
              149,
              260,
              320,
              195,
              322,
              45,
              106,
              259,
              164,
              64,
              235,
              250,
              77,
              323,
              200,
              217,
              249,
              240,
              5,
              85,
              214,
              141,
              95,
              159,
              50,
              282,
              183,
              223,
              271,
              328,
              115,
              43,
              146,
              57,
              143,
              185,
              36,
              266,
              332,
              127,
              336,
              59,
              27,
              206,
              254,
              198,
              256,
              35,
              248,
              147,
              194,
              116,
              325,
              241,
              16,
              154,
              268,
              238,
              109,
              128,
              137,
              309,
              158,
              334,
              285,
              279,
              218,
              295,
              168,
              96,
              298,
              122,
              118,
              10,
              20,
              150,
              138,
              103,
              113,
              239,
              300,
              100,
              67,
              247,
              144,
              338,
              305,
              329,
              189,
              47,
              75,
              207,
              270,
              251,
              253,
              193,
              311,
              226,
              58,
              277,
              151,
              135,
              227,
              60,
              44,
              244,
              211,
              290,
              112,
              105,
              318,
              197,
              89,
              179,
              246,
              80,
              152,
              291,
              326,
              171,
              213,
              316,
              24,
              275,
              272,
              188,
              98,
              92,
              229,
              210,
              111,
              202,
              87,
              102,
              86,
              186,
              196,
              2,
              341,
              148,
              34,
              308,
              184,
              70,
              51,
              42,
              288,
              11,
              263,
              205,
              13,
              236,
              91,
              9,
              204,
              203,
              169,
              129,
              337,
              94,
              21,
              17,
              208,
              317,
              3,
              286,
              319,
              117,
              30,
              237,
              296,
              166,
              299,
              228,
              108,
              125,
              310,
              153,
              22,
              321,
              82,
              28,
              335,
              7,
              140,
              191,
              276,
              289,
              274,
              41,
              339,
              63,
              178,
              161,
              46,
              284,
              76,
              314,
              32,
              201,
              84,
              190,
              242,
              145,
              66,
              131,
              233,
              252,
              107,
              142,
              119,
              49,
              180,
              136,
              71,
              165,
              230,
              25,
              53,
              88,
              14,
              126,
              172,
              287,
              315,
              177,
              31,
              176,
              61,
              255,
              8,
              90,
              192,
              232,
              48,
              62,
              340,
              304,
              79,
              55,
              54,
              257,
              93,
              33,
              243,
              26,
              123,
              222,
              330,
              258,
              221,
              231,
              234,
              124,
              273,
              73,
              37,
              199,
              262,
              306,
              110,
              278,
              333,
              174,
              120,
              269,
              297,
              19,
              52,
              301,
              104,
              40,
              72,
              245,
              182,
              114,
              81,
              160,
              307,
              181,
              163,
              65,
              12,
              265,
              38,
              294,
              29,
              261,
              312,
              175,
              132,
              215,
              267,
              264,
              56,
              162,
              39,
              15,
              78,
              101,
              281,
              224,
              170,
              121
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "30",
          "1 -0.56",
          "11 0.27",
          "16 0.45",
          "17 0.41",
          "18 0.28",
          "19 0.01",
          "2 -0.57",
          "20 0.26",
          "21 -0.12",
          "24 0.28",
          "25 -0.18",
          "26 0.62",
          "27 0.03",
          "28 0.12",
          "29 -0.15",
          "3 -0.36",
          "30 -0.15",
          "31 0.08",
          "32 0.08",
          "33 0.56",
          "4 -0.36",
          "5 -0.81",
          "56 0.15",
          "57 0.37",
          "58 0.15",
          "59 0.15",
          "6 0.31",
          "7 -0.34",
          "8 -0.42",
          "9 -0.55"
        }
      },
      {
        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 { 96, 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 {
          "13",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 9 donor",
          "3 6 7 19 cation",
          "5 1 18 22 23 24 rings",
          "5 11 12 13 14 15 rings",
          "5 3 4 31 32 33 rings",
          "5 6 7 8 10 19 rings",
          "6 27 28 29 30 31 32 rings",
          "6 9 21 25 26 27 28 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      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
    }
  }
}