PC-Compounds ::= {
  {
    id {
      id cid 49792299
    },
    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
      },
      element {
        cl,
        cl,
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        19,
        19,
        20,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        28
      },
      aid2 {
        26,
        27,
        18,
        20,
        15,
        16,
        12,
        36,
        13,
        37,
        14,
        38,
        17,
        39,
        21,
        18,
        19,
        21,
        22,
        41,
        13,
        14,
        29,
        15,
        30,
        16,
        31,
        17,
        32,
        18,
        33,
        34,
        35,
        20,
        21,
        40,
        23,
        42,
        43,
        24,
        25,
        27,
        44,
        26,
        45,
        28,
        28,
        46
      },
      order {
        single,
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 5,
        top 13,
        bottom 14,
        below 29,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 6,
        top 15,
        bottom 12,
        below 30,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 7,
        top 16,
        bottom 12,
        below 31,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 4,
        top 13,
        bottom 17,
        below 32,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 4,
        top 18,
        bottom 14,
        below 33,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
              { -72378, 10, -4 },
              { -45034, 10, -4 },
              { 18926, 10, -4 },
              { 36297, 10, -4 },
              { 36436, 10, -4 },
              { 35521, 10, -4 },
              { 2522, 10, -3 },
              { 59383, 10, -4 },
              { -22275, 10, -4 },
              { 84, 10, -2 },
              { -16384, 10, -4 },
              { 40241, 10, -4 },
              { 45421, 10, -4 },
              { 28211, 10, -4 },
              { 48211, 10, -4 },
              { 31431, 10, -4 },
              { 52873, 10, -4 },
              { 19246, 10, -4 },
              { -921, 10, -4 },
              { 2969, 10, -4 },
              { -13765, 10, -4 },
              { -28715, 10, -4 },
              { -38824, 10, -4 },
              { -37402, 10, -4 },
              { -49641, 10, -4 },
              { -59036, 10, -4 },
              { -46796, 10, -4 },
              { -57614, 10, -4 },
              { 48229, 10, -4 },
              { 54405, 10, -4 },
              { 19391, 10, -4 },
              { 55865, 10, -4 },
              { 39114, 10, -4 },
              { 44475, 10, -4 },
              { 60102, 10, -4 },
              { 442, 10, -2 },
              { 28174, 10, -4 },
              { 32979, 10, -4 },
              { 62301, 10, -4 },
              { -2536, 10, -4 },
              { -9203, 10, -4 },
              { -26313, 10, -4 },
              { -32686, 10, -4 },
              { -28956, 10, -4 },
              { -5074, 10, -3 },
              { -6494, 10, -3 }
            },
            y {
              { -6937, 10, -4 },
              { 38582, 10, -4 },
              { -27768, 10, -4 },
              { -5085, 10, -4 },
              { 32003, 10, -4 },
              { 22591, 10, -4 },
              { 9057, 10, -4 },
              { -11959, 10, -4 },
              { -29062, 10, -4 },
              { -10629, 10, -4 },
              { -9069, 10, -4 },
              { 18546, 10, -4 },
              { 1735, 10, -3 },
              { 9349, 10, -4 },
              { 2661, 10, -4 },
              { -4954, 10, -4 },
              { 59, 10, -3 },
              { -13374, 10, -4 },
              { -20586, 10, -4 },
              { -3072, 10, -3 },
              { -20023, 10, -4 },
              { -7202, 10, -4 },
              { 564, 10, -4 },
              { 14355, 10, -4 },
              { -6018, 10, -4 },
              { 119, 10, -3 },
              { 21565, 10, -4 },
              { 14981, 10, -4 },
              { 15993, 10, -4 },
              { 2348, 10, -3 },
              { 13432, 10, -4 },
              { -1275, 10, -4 },
              { -9373, 10, -4 },
              { 614, 10, -4 },
              { 8273, 10, -4 },
              { 37627, 10, -4 },
              { 16243, 10, -4 },
              { 5526, 10, -4 },
              { -13042, 10, -4 },
              { -39463, 10, -4 },
              { -195, 10, -3 },
              { -186, 10, -3 },
              { -17, 10, -1 },
              { 19464, 10, -4 },
              { -16775, 10, -4 },
              { 20604, 10, -4 }
            },
            z {
              { -9744, 10, -4 },
              { -65, 10, -4 },
              { -17571, 10, -4 },
              { 5078, 10, -4 },
              { -13526, 10, -4 },
              { 12439, 10, -4 },
              { -27033, 10, -4 },
              { 22113, 10, -4 },
              { 1167, 10, -4 },
              { -1332, 10, -4 },
              { 11328, 10, -4 },
              { -10766, 10, -4 },
              { 3566, 10, -4 },
              { -13077, 10, -4 },
              { 6876, 10, -4 },
              { -8392, 10, -4 },
              { 21236, 10, -4 },
              { -8233, 10, -4 },
              { -3518, 10, -4 },
              { -12026, 10, -4 },
              { 2876, 10, -4 },
              { 18633, 10, -4 },
              { 10701, 10, -4 },
              { 9178, 10, -4 },
              { 4851, 10, -4 },
              { -2521, 10, -4 },
              { 1806, 10, -4 },
              { -4042, 10, -4 },
              { -17843, 10, -4 },
              { 4853, 10, -4 },
              { -7999, 10, -4 },
              { 51, 10, -4 },
              { -14878, 10, -4 },
              { 2826, 10, -3 },
              { 24151, 10, -4 },
              { -11899, 10, -4 },
              { 12898, 10, -4 },
              { -31711, 10, -4 },
              { 31326, 10, -4 },
              { -15208, 10, -4 },
              { 12351, 10, -4 },
              { 27896, 10, -4 },
              { 21525, 10, -4 },
              { 13749, 10, -4 },
              { 6025, 10, -4 },
              { -9792, 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 "02F7C52B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 54971, 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 { 76147, 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 {
                  "10763959 59 18338809913980096486",
                  "10928967 22 11311773909222033957",
                  "11135609 149 16485304820292165260",
                  "11796584 16 10375603546623759227",
                  "12107183 9 18260819381195665066",
                  "12422481 6 18187641380033653972",
                  "12596602 18 17095806637085034737",
                  "12633257 1 16877666776834158903",
                  "13914758 101 12540691570845801099",
                  "14251758 9 13479128004346894723",
                  "14251764 30 8502367841345132945",
                  "14251764 38 18334865974372007725",
                  "14420673 8 8574714620269276921",
                  "14480069 147 12318920023071255653",
                  "15537594 2 11167938057144375981",
                  "15669420 48 14979376465876041795",
                  "16708801 149 18260556606290672997",
                  "173720 79 18409724088618204747",
                  "20715895 44 18337954476516577153",
                  "21304303 282 17273388742976547606",
                  "21792964 463 17463694551636122919",
                  "22149856 69 17988099833099834395",
                  "22950370 63 9727632804523369691",
                  "235170 7 15913055261789448349",
                  "23559900 14 18195544605090099119",
                  "2838139 119 18187359918464026005",
                  "3117164 225 18113617889465557026",
                  "341906 21 17750251303855496903",
                  "44317340 157 17916600730575087979",
                  "44880168 125 13479121402386082361",
                  "508706 21 18041574533455075245",
                  "513532 50 17560529408815565502",
                  "6371009 1 18410005546736650101",
                  "7918774 8 11819275512343764576",
                  "9981440 41 18187090521083428939"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 53864, 10, -2 },
                  { 1626, 10, -2 },
                  { 377, 10, -2 },
                  { 189, 10, -2 },
                  { 1155, 10, -2 },
                  { 87, 10, -2 },
                  { -9, 10, -2 },
                  { 797, 10, -2 },
                  { -239, 10, -2 },
                  { 61, 10, -2 },
                  { 134, 10, -2 },
                  { -258, 10, -2 },
                  { -4, 10, -2 },
                  { -12, 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 { 1114417, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 311, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              226,
              19,
              209,
              186,
              206,
              18,
              204,
              57,
              29,
              7,
              96,
              42,
              107,
              148,
              203,
              130,
              211,
              5,
              161,
              72,
              198,
              69,
              3,
              113,
              4,
              218,
              14,
              75,
              196,
              127,
              76,
              33,
              121,
              13,
              166,
              83,
              124,
              160,
              210,
              111,
              202,
              62,
              50,
              120,
              173,
              70,
              79,
              147,
              64,
              73,
              229,
              184,
              9,
              150,
              182,
              123,
              17,
              187,
              200,
              100,
              28,
              49,
              63,
              85,
              125,
              101,
              136,
              168,
              90,
              86,
              56,
              43,
              104,
              178,
              11,
              159,
              82,
              59,
              94,
              197,
              167,
              15,
              225,
              185,
              108,
              38,
              131,
              61,
              10,
              153,
              81,
              112,
              16,
              222,
              155,
              77,
              116,
              115,
              228,
              183,
              39,
              32,
              133,
              99,
              205,
              207,
              190,
              215,
              135,
              58,
              146,
              52,
              103,
              227,
              162,
              67,
              89,
              139,
              36,
              40,
              217,
              157,
              208,
              140,
              34,
              51,
              216,
              152,
              164,
              98,
              118,
              6,
              84,
              93,
              154,
              158,
              65,
              66,
              199,
              102,
              2,
              74,
              221,
              78,
              213,
              122,
              21,
              144,
              48,
              110,
              87,
              179,
              193,
              180,
              27,
              142,
              128,
              134,
              95,
              20,
              177,
              169,
              119,
              71,
              31,
              172,
              224,
              45,
              191,
              151,
              141,
              214,
              24,
              114,
              60,
              47,
              223,
              176,
              35,
              212,
              97,
              174,
              219,
              109,
              149,
              92,
              126,
              91,
              201,
              194,
              80,
              8,
              12,
              163,
              175,
              23,
              171,
              195,
              132,
              181,
              88,
              105,
              37,
              189,
              129,
              117,
              192,
              156,
              55,
              188,
              220,
              68,
              170,
              41,
              106,
              44,
              46,
              143,
              25,
              30,
              138,
              22,
              165,
              54,
              53,
              145,
              137,
              26
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "37",
          "1 -0.18",
          "10 -0.57",
          "11 -0.73",
          "12 0.28",
          "13 0.28",
          "14 0.28",
          "15 0.28",
          "16 0.46",
          "17 0.28",
          "18 0.2",
          "19 0.14",
          "2 -0.18",
          "20 -0.11",
          "21 0.72",
          "22 0.44",
          "23 -0.14",
          "24 -0.15",
          "25 -0.15",
          "26 0.18",
          "27 0.18",
          "28 -0.15",
          "3 -0.08",
          "36 0.4",
          "37 0.4",
          "38 0.4",
          "39 0.4",
          "4 -0.56",
          "40 0.15",
          "41 0.37",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "5 -0.68",
          "6 -0.68",
          "7 -0.68",
          "8 -0.68",
          "9 -0.57"
        }
      },
      {
        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 { 72, 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 {
          "15",
          "1 10 acceptor",
          "1 11 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "1 8 donor",
          "1 9 acceptor",
          "5 3 10 18 19 20 rings",
          "6 23 24 25 26 27 28 rings",
          "6 4 12 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 5,
      atom-chiral-def 5,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}