PC-Compounds ::= {
  {
    id {
      id cid 60156651
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        28,
        29,
        30,
        31,
        31,
        31
      },
      aid2 {
        4,
        5,
        8,
        25,
        17,
        19,
        10,
        11,
        19,
        16,
        18,
        39,
        17,
        41,
        10,
        12,
        13,
        32,
        33,
        34,
        14,
        17,
        35,
        15,
        16,
        14,
        36,
        37,
        18,
        20,
        38,
        21,
        22,
        23,
        40,
        24,
        42,
        43,
        44,
        45,
        24,
        46,
        47,
        26,
        27,
        29,
        48,
        30,
        49,
        29,
        30,
        31,
        50,
        51,
        52,
        53,
        54
      },
      order {
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 12,
        bottom 13,
        below 32,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 6,
        top 14,
        bottom 17,
        below 35,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54
        },
        conformers {
          {
            x {
              { 39348, 10, -4 },
              { 97, 10, -2 },
              { 1382, 10, -4 },
              { 34655, 10, -4 },
              { 49664, 10, -4 },
              { -148, 10, -3 },
              { -4581, 10, -3 },
              { 25963, 10, -4 },
              { -24823, 10, -4 },
              { -12767, 10, -4 },
              { 3239, 10, -4 },
              { -35487, 10, -4 },
              { -20574, 10, -4 },
              { -7869, 10, -4 },
              { -48755, 10, -4 },
              { -33978, 10, -4 },
              { 12875, 10, -4 },
              { -55016, 10, -4 },
              { 4743, 10, -4 },
              { -56062, 10, -4 },
              { -68272, 10, -4 },
              { 16203, 10, -4 },
              { -69329, 10, -4 },
              { -75321, 10, -4 },
              { 45176, 10, -4 },
              { 5466, 10, -3 },
              { 40271, 10, -4 },
              { 54337, 10, -4 },
              { 5924, 10, -3 },
              { 44851, 10, -4 },
              { 59235, 10, -4 },
              { -29112, 10, -4 },
              { -9193, 10, -4 },
              { -15804, 10, -4 },
              { 8062, 10, -4 },
              { -28098, 10, -4 },
              { -5462, 10, -4 },
              { -25572, 10, -4 },
              { -47545, 10, -4 },
              { -51575, 10, -4 },
              { 27588, 10, -4 },
              { -72945, 10, -4 },
              { 24312, 10, -4 },
              { 12772, 10, -4 },
              { 20127, 10, -4 },
              { -75014, 10, -4 },
              { -85638, 10, -4 },
              { 58558, 10, -4 },
              { 32852, 10, -4 },
              { 66629, 10, -4 },
              { 40959, 10, -4 },
              { 68009, 10, -4 },
              { 51493, 10, -4 },
              { 6197, 10, -3 }
            },
            y {
              { -20203, 10, -4 },
              { -12101, 10, -4 },
              { 24276, 10, -4 },
              { -2488, 10, -3 },
              { -27472, 10, -4 },
              { 1934, 10, -4 },
              { -2747, 10, -4 },
              { -17766, 10, -4 },
              { -4184, 10, -4 },
              { 4924, 10, -4 },
              { -12011, 10, -4 },
              { -259, 10, -3 },
              { -18517, 10, -4 },
              { -21907, 10, -4 },
              { 2185, 10, -4 },
              { -554, 10, -3 },
              { -13846, 10, -4 },
              { 1988, 10, -4 },
              { 12442, 10, -4 },
              { 6671, 10, -4 },
              { 6067, 10, -4 },
              { 8742, 10, -4 },
              { 10783, 10, -4 },
              { 10478, 10, -4 },
              { -3631, 10, -4 },
              { 1506, 10, -4 },
              { 4319, 10, -4 },
              { 22543, 10, -4 },
              { 14593, 10, -4 },
              { 17407, 10, -4 },
              { 36537, 10, -4 },
              { -1054, 10, -4 },
              { 3837, 10, -4 },
              { 15408, 10, -4 },
              { -14084, 10, -4 },
              { -26332, 10, -4 },
              { -3243, 10, -3 },
              { -9379, 10, -4 },
              { -398, 10, -3 },
              { 6987, 10, -4 },
              { -1949, 10, -3 },
              { 5833, 10, -4 },
              { 4163, 10, -4 },
              { 2054, 10, -4 },
              { 1781, 10, -3 },
              { 14253, 10, -4 },
              { 13717, 10, -4 },
              { -4477, 10, -4 },
              { 532, 10, -4 },
              { 18484, 10, -4 },
              { 23501, 10, -4 },
              { 36712, 10, -4 },
              { 42956, 10, -4 },
              { 40909, 10, -4 }
            },
            z {
              { -3682, 10, -4 },
              { -9285, 10, -4 },
              { 19395, 10, -4 },
              { -16582, 10, -4 },
              { 3464, 10, -4 },
              { 13503, 10, -4 },
              { -22858, 10, -4 },
              { 6681, 10, -4 },
              { 7489, 10, -4 },
              { 4584, 10, -4 },
              { 13757, 10, -4 },
              { -3209, 10, -4 },
              { 9381, 10, -4 },
              { 11978, 10, -4 },
              { -1301, 10, -4 },
              { -16563, 10, -4 },
              { 2426, 10, -4 },
              { -13782, 10, -4 },
              { 20332, 10, -4 },
              { 9881, 10, -4 },
              { -15648, 10, -4 },
              { 29426, 10, -4 },
              { 8166, 10, -4 },
              { -4412, 10, -4 },
              { -5629, 10, -4 },
              { 3216, 10, -4 },
              { -15988, 10, -4 },
              { -8659, 10, -4 },
              { 17, 10, -2 },
              { -17502, 10, -4 },
              { -10278, 10, -4 },
              { 17107, 10, -4 },
              { -572, 10, -3 },
              { 5624, 10, -4 },
              { 23337, 10, -4 },
              { 8748, 10, -4 },
              { 13288, 10, -4 },
              { -22175, 10, -4 },
              { -32738, 10, -4 },
              { 19768, 10, -4 },
              { 16684, 10, -4 },
              { -25435, 10, -4 },
              { 23736, 10, -4 },
              { 37358, 10, -4 },
              { 34139, 10, -4 },
              { 16754, 10, -4 },
              { -5517, 10, -4 },
              { 11401, 10, -4 },
              { -22959, 10, -4 },
              { 8655, 10, -4 },
              { -25615, 10, -4 },
              { -16818, 10, -4 },
              { -14618, 10, -4 },
              { -615, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0395EAEB00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 492741, 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 { 55934, 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 {
                  "10 15 16081094791887545167",
                  "10673678 19 18335425659839008695",
                  "10675989 125 18335704906086363242",
                  "10692045 39 15357964660644123416",
                  "10906281 52 17988940946077099475",
                  "11578080 2 18114748243153193506",
                  "11621639 179 17916863505481308377",
                  "11719270 70 12612752411150952665",
                  "11796584 16 15410601593516766375",
                  "12166972 35 18267300942254189362",
                  "12422481 6 11169902901080653529",
                  "12633257 1 11458423553019019250",
                  "12788726 201 17631464387990035840",
                  "131258 43 12679192673607903072",
                  "13692114 37 14273748377618760937",
                  "13782708 43 14117218599975364405",
                  "14068700 675 17843687647967076142",
                  "14117953 113 18410016546770322764",
                  "14251757 52 17894907391934496933",
                  "14739800 52 16370988694767386773",
                  "14904525 67 18041834005526131045",
                  "14931854 50 17916041203916940652",
                  "15183329 4 17346880044489615057",
                  "15276724 80 18339928108684585173",
                  "15775530 1 17982439696814884219",
                  "17492 54 17775291603193980222",
                  "1813 80 15985384477943096114",
                  "18222031 100 15913330186714010530",
                  "19319366 153 18340478976547064151",
                  "20157964 124 18334859407424813686",
                  "20715895 44 18186802500238538808",
                  "21033648 29 17095531737982880518",
                  "21304304 249 9943806694749642305",
                  "2132832 1 18196370326191492170",
                  "21521721 280 18334864900719582099",
                  "21814621 53 17240772765213448178",
                  "21987483 16 7997096039203813957",
                  "23522609 53 17845111613918690137",
                  "23559900 14 15410887479677688083",
                  "23569914 2 16229096749526064525",
                  "24771750 20 17977955909761061517",
                  "249057 3 18187366489785861098",
                  "2838139 119 17895184519686373012",
                  "3004659 81 18130508522730395262",
                  "3534868 343 17916032252782725806",
                  "397830 11 17749966551919083635",
                  "4093350 32 18341054029649033182",
                  "4112364 45 17531231908002868528",
                  "44317340 157 18333454231068994495",
                  "465052 167 9583522018751887224",
                  "513532 50 16486680468262573024",
                  "552612 73 18189909797503127907",
                  "6328613 192 18342741776483650777"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 60339, 10, -2 },
                  { 1871, 10, -2 },
                  { 279, 10, -2 },
                  { 216, 10, -2 },
                  { 1468, 10, -2 },
                  { 35, 10, -2 },
                  { -62, 10, -2 },
                  { 1136, 10, -2 },
                  { 708, 10, -2 },
                  { -587, 10, -2 },
                  { 22, 10, -2 },
                  { 41, 10, -2 },
                  { 45, 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 { 1296724, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3341, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              61,
              141,
              17,
              143,
              139,
              56,
              129,
              70,
              167,
              204,
              138,
              202,
              185,
              179,
              137,
              112,
              21,
              159,
              187,
              146,
              31,
              191,
              13,
              57,
              62,
              106,
              205,
              80,
              88,
              23,
              200,
              140,
              82,
              19,
              118,
              198,
              105,
              127,
              117,
              168,
              166,
              68,
              163,
              50,
              152,
              73,
              144,
              157,
              173,
              192,
              96,
              142,
              83,
              125,
              34,
              121,
              193,
              65,
              131,
              170,
              42,
              153,
              128,
              16,
              93,
              209,
              151,
              145,
              181,
              46,
              107,
              186,
              199,
              203,
              41,
              64,
              110,
              28,
              39,
              47,
              207,
              52,
              113,
              194,
              136,
              148,
              183,
              11,
              63,
              126,
              161,
              55,
              78,
              25,
              60,
              206,
              14,
              164,
              35,
              135,
              162,
              102,
              134,
              130,
              182,
              30,
              69,
              195,
              122,
              10,
              27,
              97,
              174,
              172,
              32,
              95,
              184,
              154,
              149,
              84,
              201,
              74,
              6,
              177,
              18,
              26,
              79,
              91,
              54,
              176,
              89,
              116,
              188,
              123,
              133,
              158,
              67,
              180,
              76,
              87,
              178,
              150,
              72,
              77,
              101,
              85,
              147,
              171,
              155,
              175,
              75,
              196,
              197,
              71,
              43,
              33,
              108,
              104,
              115,
              160,
              119,
              81,
              165,
              58,
              156,
              36,
              38,
              208,
              51,
              111,
              169,
              86,
              190,
              48,
              24,
              2,
              44,
              132,
              94,
              12,
              109,
              189,
              29,
              5,
              9,
              103,
              100,
              90,
              4,
              15,
              120,
              49,
              124,
              98,
              40,
              59,
              8,
              92,
              3,
              66,
              99,
              53,
              7,
              114,
              22,
              45,
              20,
              37
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "43",
          "1 1.45",
          "10 0.3",
          "11 0.5",
          "12 -0.18",
          "13 -0.29",
          "14 -0.29",
          "16 -0.3",
          "17 0.75",
          "18 -0.15",
          "19 0.57",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 0.06",
          "23 -0.15",
          "24 -0.15",
          "25 -0.01",
          "26 -0.15",
          "27 -0.15",
          "28 -0.14",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 0.14",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.27",
          "4 -0.65",
          "40 0.15",
          "41 0.42",
          "42 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.65",
          "50 0.15",
          "51 0.15",
          "6 -0.66",
          "7 0.03",
          "8 -0.79",
          "9 0.32"
        }
      },
      {
        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 { 68, 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 {
          "11",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 7 cation",
          "1 7 donor",
          "1 8 donor",
          "5 7 12 15 16 18 rings",
          "6 15 18 20 21 23 24 rings",
          "6 25 26 27 28 29 30 rings",
          "6 6 9 10 11 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}