PC-Compounds ::= {
  {
    id {
      id cid 49790772
    },
    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
      },
      element {
        cl,
        cl,
        o,
        o,
        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,
        c,
        c,
        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,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        25,
        25,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31
      },
      aid2 {
        23,
        26,
        11,
        12,
        7,
        9,
        12,
        11,
        15,
        41,
        8,
        10,
        11,
        9,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        13,
        14,
        39,
        40,
        16,
        17,
        18,
        19,
        20,
        42,
        21,
        43,
        23,
        44,
        24,
        45,
        22,
        46,
        22,
        47,
        25,
        26,
        26,
        48,
        27,
        28,
        29,
        49,
        30,
        50,
        31,
        51,
        31,
        52,
        53
      },
      order {
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 5,
        top 8,
        bottom 10,
        below 11,
        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
        },
        conformers {
          {
            x {
              { -14541, 10, -4 },
              { 2731, 10, -4 },
              { 4743, 10, -3 },
              { 17626, 10, -4 },
              { 29547, 10, -4 },
              { 26006, 10, -4 },
              { 41245, 10, -4 },
              { 4706, 10, -3 },
              { 33081, 10, -4 },
              { 48322, 10, -4 },
              { 3875, 10, -3 },
              { 18849, 10, -4 },
              { 8373, 10, -4 },
              { -491, 10, -3 },
              { 20313, 10, -4 },
              { -8482, 10, -4 },
              { -13706, 10, -4 },
              { 727, 10, -3 },
              { 27755, 10, -4 },
              { -20852, 10, -4 },
              { -26077, 10, -4 },
              { -2965, 10, -3 },
              { 1669, 10, -4 },
              { 22153, 10, -4 },
              { -4248, 10, -3 },
              { 911, 10, -3 },
              { -53601, 10, -4 },
              { -43723, 10, -4 },
              { -65968, 10, -4 },
              { -5609, 10, -3 },
              { -67212, 10, -4 },
              { 54581, 10, -4 },
              { 50996, 10, -4 },
              { 32807, 10, -4 },
              { 27439, 10, -4 },
              { 49168, 10, -4 },
              { 58503, 10, -4 },
              { 43124, 10, -4 },
              { 10967, 10, -4 },
              { 7793, 10, -4 },
              { 19888, 10, -4 },
              { -1701, 10, -4 },
              { -11037, 10, -4 },
              { 1514, 10, -4 },
              { 37891, 10, -4 },
              { -23469, 10, -4 },
              { -32814, 10, -4 },
              { 28085, 10, -4 },
              { -52806, 10, -4 },
              { -35151, 10, -4 },
              { -74628, 10, -4 },
              { -57059, 10, -4 },
              { -76839, 10, -4 }
            },
            y {
              { -35075, 10, -4 },
              { -59912, 10, -4 },
              { -887, 10, -3 },
              { 23485, 10, -4 },
              { 21311, 10, -4 },
              { -5376, 10, -4 },
              { 13583, 10, -4 },
              { 1766, 10, -3 },
              { 22467, 10, -4 },
              { 20048, 10, -4 },
              { -1503, 10, -4 },
              { 2547, 10, -3 },
              { 32918, 10, -4 },
              { 26079, 10, -4 },
              { -18329, 10, -4 },
              { 1629, 10, -3 },
              { 29499, 10, -4 },
              { -2039, 10, -3 },
              { -29036, 10, -4 },
              { 9919, 10, -4 },
              { 23131, 10, -4 },
              { 13341, 10, -4 },
              { -33157, 10, -4 },
              { -41803, 10, -4 },
              { 6728, 10, -4 },
              { -43863, 10, -4 },
              { 12012, 10, -4 },
              { -4931, 10, -4 },
              { 5636, 10, -4 },
              { -11307, 10, -4 },
              { -6024, 10, -4 },
              { 25634, 10, -4 },
              { 9497, 10, -4 },
              { 3265, 10, -3 },
              { 15668, 10, -4 },
              { 30923, 10, -4 },
              { 1612, 10, -3 },
              { 18081, 10, -4 },
              { 3416, 10, -3 },
              { 43093, 10, -4 },
              { 1783, 10, -4 },
              { 13524, 10, -4 },
              { 37099, 10, -4 },
              { -1204, 10, -3 },
              { -28263, 10, -4 },
              { 2296, 10, -4 },
              { 25913, 10, -4 },
              { -50042, 10, -4 },
              { 21092, 10, -4 },
              { -9189, 10, -4 },
              { 9747, 10, -4 },
              { -20387, 10, -4 },
              { -1099, 10, -3 }
            },
            z {
              { -10426, 10, -4 },
              { 1059, 10, -4 },
              { 7585, 10, -4 },
              { 16582, 10, -4 },
              { -292, 10, -3 },
              { -1147, 10, -4 },
              { 747, 10, -4 },
              { -12843, 10, -4 },
              { -16923, 10, -4 },
              { 1247, 10, -3 },
              { 2828, 10, -4 },
              { 4504, 10, -4 },
              { -3329, 10, -4 },
              { -2256, 10, -4 },
              { -682, 10, -4 },
              { -11529, 10, -4 },
              { 8014, 10, -4 },
              { -5179, 10, -4 },
              { 4274, 10, -4 },
              { -1053, 10, -3 },
              { 9013, 10, -4 },
              { -261, 10, -4 },
              { -4717, 10, -4 },
              { 4737, 10, -4 },
              { 78, 10, -3 },
              { 241, 10, -4 },
              { -5775, 10, -4 },
              { 8337, 10, -4 },
              { -4773, 10, -4 },
              { 9338, 10, -4 },
              { 2781, 10, -4 },
              { -12541, 10, -4 },
              { -18989, 10, -4 },
              { -20872, 10, -4 },
              { -23362, 10, -4 },
              { 11344, 10, -4 },
              { 13498, 10, -4 },
              { 21911, 10, -4 },
              { -13879, 10, -4 },
              { 739, 10, -4 },
              { -4965, 10, -4 },
              { -19559, 10, -4 },
              { 1531, 10, -3 },
              { -9075, 10, -4 },
              { 7937, 10, -4 },
              { -1783, 10, -3 },
              { 17083, 10, -4 },
              { 8629, 10, -4 },
              { -11706, 10, -4 },
              { 13502, 10, -4 },
              { -9877, 10, -4 },
              { 15217, 10, -4 },
              { 3558, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "02F7BF3400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 892285, 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 { 35523, 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 {
                  "10258939 38 17749105587334099525",
                  "10316853 100 18268148837042700969",
                  "1100329 8 18196655326539747989",
                  "11014199 57 17619631276464613014",
                  "11136131 41 18261667095976060106",
                  "11719270 70 18409162221075234341",
                  "13383661 66 17486224310000619086",
                  "13402501 40 18334576854168471801",
                  "1361 2 18410573989926693987",
                  "14028597 1 17774181071255110521",
                  "14659021 117 16606591745582913386",
                  "14790565 3 18192716858835513127",
                  "14863182 85 18408608054578184764",
                  "14866123 147 18123467438891114286",
                  "15110567 62 18411421717512551137",
                  "15320467 1 18410573942740374611",
                  "15419008 42 17825363221226713429",
                  "15483637 11 17833834150189589730",
                  "15890870 6 18408889567808473166",
                  "15927050 60 17763187234055314292",
                  "16728300 4 17534594064226222666",
                  "17627616 140 18410570708603763599",
                  "19319366 153 18341604932340313326",
                  "19930381 70 18266178340364953555",
                  "20028762 73 18343019952561481294",
                  "20764821 26 18195515111411825678",
                  "20775530 9 17686068192735922514",
                  "21133410 62 18189318204492443951",
                  "21304303 94 18265918976328711676",
                  "21585483 110 18410006646617153471",
                  "22956985 138 18118682123964140786",
                  "23559900 14 18122616155314721073",
                  "23572383 38 18113341886625223995",
                  "3298306 158 18336828688642640477",
                  "338550 245 18191587664804974429",
                  "373842 8 18408886222261324555",
                  "3882209 13 17325452559919032611",
                  "392239 28 18412548699888464827",
                  "404807 78 17679605568631493267",
                  "437795 96 18045231676897177139",
                  "4435113 14 17823156617559255171",
                  "463206 1 18270678813456650901",
                  "5265222 85 18046641271761656037",
                  "5309563 4 18267303127558781269",
                  "653340 110 17404294595586817048",
                  "86090 222 18340785817605087551"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 62, 10, 1 },
                  { 1228, 10, -2 },
                  { 678, 10, -2 },
                  { 118, 10, -2 },
                  { 1618, 10, -2 },
                  { 1074, 10, -2 },
                  { -7, 10, -2 },
                  { -442, 10, -2 },
                  { 115, 10, -2 },
                  { -479, 10, -2 },
                  { 9, 10, -2 },
                  { -44, 10, -2 },
                  { -58, 10, -2 },
                  { -34, 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 { 1331792, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3436, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              201,
              180,
              193,
              95,
              211,
              241,
              243,
              219,
              68,
              61,
              78,
              258,
              265,
              250,
              259,
              127,
              31,
              7,
              245,
              217,
              168,
              34,
              232,
              123,
              230,
              175,
              53,
              46,
              238,
              255,
              133,
              200,
              72,
              43,
              103,
              115,
              233,
              44,
              138,
              114,
              221,
              204,
              99,
              131,
              64,
              143,
              208,
              139,
              231,
              35,
              247,
              91,
              183,
              153,
              4,
              171,
              249,
              121,
              227,
              182,
              119,
              17,
              86,
              155,
              173,
              38,
              266,
              59,
              3,
              92,
              178,
              194,
              262,
              36,
              26,
              158,
              20,
              260,
              21,
              251,
              129,
              120,
              240,
              66,
              60,
              33,
              55,
              39,
              84,
              50,
              181,
              253,
              113,
              54,
              254,
              166,
              242,
              51,
              257,
              198,
              118,
              229,
              165,
              94,
              188,
              146,
              67,
              228,
              137,
              90,
              236,
              47,
              52,
              222,
              152,
              104,
              234,
              106,
              30,
              267,
              18,
              214,
              58,
              111,
              226,
              15,
              109,
              196,
              122,
              264,
              157,
              69,
              23,
              126,
              89,
              19,
              156,
              186,
              176,
              48,
              169,
              74,
              216,
              130,
              224,
              177,
              192,
              167,
              13,
              142,
              82,
              63,
              70,
              132,
              148,
              32,
              62,
              128,
              150,
              256,
              27,
              110,
              97,
              185,
              225,
              203,
              163,
              207,
              49,
              24,
              134,
              205,
              195,
              246,
              189,
              107,
              140,
              79,
              172,
              83,
              244,
              41,
              223,
              10,
              12,
              268,
              263,
              164,
              28,
              101,
              2,
              144,
              190,
              197,
              220,
              252,
              209,
              96,
              71,
              75,
              8,
              154,
              124,
              215,
              261,
              210,
              145,
              11,
              77,
              161,
              88,
              141,
              218,
              87,
              117,
              16,
              6,
              237,
              85,
              57,
              187,
              98,
              199,
              239,
              73,
              108,
              206,
              213,
              37,
              102,
              76,
              5,
              179,
              269,
              235,
              40,
              149,
              45,
              29,
              248,
              116,
              14,
              159,
              80,
              125,
              42,
              25,
              212,
              93,
              81,
              9,
              147,
              270,
              160,
              202,
              191,
              65,
              174,
              162,
              100,
              22,
              56,
              151,
              136,
              112,
              184,
              105,
              170,
              135
            }
          }
        }
      }
    },
    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 -0.18",
          "11 0.58",
          "12 0.57",
          "13 0.2",
          "14 -0.14",
          "15 0.12",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.18",
          "20 -0.15",
          "21 -0.15",
          "23 0.18",
          "24 -0.15",
          "26 0.18",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "4 -0.57",
          "41 0.37",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.51",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "6 -0.55",
          "7 0.28",
          "9 0.22"
        }
      },
      {
        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 { 78, 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 {
          "7",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 donor",
          "4 5 7 8 9 rings",
          "6 14 16 17 20 21 22 rings",
          "6 15 18 19 23 24 26 rings",
          "6 25 27 28 29 30 31 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      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
    }
  }
}