PC-Compounds ::= {
  {
    id {
      id cid 70630807
    },
    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,
        62,
        63,
        64,
        65
      },
      element {
        o,
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        26,
        26,
        27,
        27,
        27
      },
      aid2 {
        8,
        39,
        9,
        42,
        18,
        57,
        25,
        27,
        25,
        7,
        8,
        11,
        28,
        9,
        12,
        29,
        10,
        30,
        10,
        31,
        32,
        33,
        13,
        34,
        35,
        15,
        36,
        14,
        37,
        38,
        16,
        40,
        41,
        17,
        43,
        19,
        44,
        45,
        18,
        46,
        47,
        20,
        21,
        22,
        48,
        49,
        23,
        50,
        51,
        26,
        52,
        25,
        53,
        54,
        24,
        55,
        56,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 7,
        top 11,
        bottom 8,
        below 28,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 6,
        top 12,
        bottom 9,
        below 29,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 1,
        top 6,
        bottom 10,
        below 30,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 2,
        top 7,
        bottom 10,
        below 31,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 3,
        top 17,
        bottom 20,
        below 21,
        parity any,
        type tetrahedral
      },
      planar {
        left 12,
        ltop 7,
        lbottom 36,
        right 15,
        rtop 17,
        rbottom 43,
        parity any,
        type planar
      }
    },
    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,
          62,
          63,
          64,
          65
        },
        conformers {
          {
            x {
              { 11317, 10, -4 },
              { -33517, 10, -4 },
              { -47509, 10, -4 },
              { 88886, 10, -4 },
              { 75542, 10, -4 },
              { -1952, 10, -4 },
              { -16516, 10, -4 },
              { -12, 10, -4 },
              { -23721, 10, -4 },
              { -12924, 10, -4 },
              { 8034, 10, -4 },
              { -2243, 10, -3 },
              { 21314, 10, -4 },
              { 31197, 10, -4 },
              { -27406, 10, -4 },
              { 44405, 10, -4 },
              { -33329, 10, -4 },
              { -4782, 10, -3 },
              { 54165, 10, -4 },
              { -52614, 10, -4 },
              { -57275, 10, -4 },
              { 67365, 10, -4 },
              { -66787, 10, -4 },
              { -70541, 10, -4 },
              { 77397, 10, -4 },
              { -64776, 10, -4 },
              { 99507, 10, -4 },
              { -955, 10, -4 },
              { -16997, 10, -4 },
              { 1168, 10, -4 },
              { -28791, 10, -4 },
              { -15208, 10, -4 },
              { -11834, 10, -4 },
              { 4024, 10, -4 },
              { 9645, 10, -4 },
              { -22689, 10, -4 },
              { 25818, 10, -4 },
              { 19624, 10, -4 },
              { 11535, 10, -4 },
              { 26795, 10, -4 },
              { 33089, 10, -4 },
              { -37594, 10, -4 },
              { -27031, 10, -4 },
              { 48945, 10, -4 },
              { 42495, 10, -4 },
              { -32925, 10, -4 },
              { -26832, 10, -4 },
              { 49539, 10, -4 },
              { 56152, 10, -4 },
              { -45686, 10, -4 },
              { -519, 10, -2 },
              { -57992, 10, -4 },
              { 71903, 10, -4 },
              { 65452, 10, -4 },
              { -67513, 10, -4 },
              { -74091, 10, -4 },
              { -41314, 10, -4 },
              { -70282, 10, -4 },
              { -80664, 10, -4 },
              { -63673, 10, -4 },
              { -71216, 10, -4 },
              { -64697, 10, -4 },
              { 96405, 10, -4 },
              { 102525, 10, -4 },
              { 108033, 10, -4 }
            },
            y {
              { -42724, 10, -4 },
              { -36323, 10, -4 },
              { 19049, 10, -4 },
              { 17484, 10, -4 },
              { 2338, 10, -3 },
              { -22518, 10, -4 },
              { -20067, 10, -4 },
              { -37167, 10, -4 },
              { -33022, 10, -4 },
              { -43889, 10, -4 },
              { -13247, 10, -4 },
              { -7844, 10, -4 },
              { -12889, 10, -4 },
              { -3326, 10, -4 },
              { 2454, 10, -4 },
              { -2687, 10, -4 },
              { 1481, 10, -3 },
              { 17845, 10, -4 },
              { 7146, 10, -4 },
              { 31608, 10, -4 },
              { 6758, 10, -4 },
              { 8212, 10, -4 },
              { 35885, 10, -4 },
              { 4913, 10, -3 },
              { 17345, 10, -4 },
              { -908, 10, -4 },
              { 25504, 10, -4 },
              { -21457, 10, -4 },
              { -19118, 10, -4 },
              { -38266, 10, -4 },
              { -32077, 10, -4 },
              { -52675, 10, -4 },
              { -47377, 10, -4 },
              { -3042, 10, -4 },
              { -16245, 10, -4 },
              { -7455, 10, -4 },
              { -22856, 10, -4 },
              { -9708, 10, -4 },
              { -522, 10, -2 },
              { 6706, 10, -4 },
              { -6592, 10, -4 },
              { -4473, 10, -3 },
              { 2153, 10, -4 },
              { -12662, 10, -4 },
              { 413, 10, -4 },
              { 14146, 10, -4 },
              { 23186, 10, -4 },
              { 17076, 10, -4 },
              { 3977, 10, -4 },
              { 39376, 10, -4 },
              { 31555, 10, -4 },
              { 4984, 10, -4 },
              { -1733, 10, -4 },
              { 12059, 10, -4 },
              { 3686, 10, -3 },
              { 28337, 10, -4 },
              { 26181, 10, -4 },
              { 48359, 10, -4 },
              { 5206, 10, -3 },
              { 57086, 10, -4 },
              { -8548, 10, -4 },
              { 208, 10, -4 },
              { 3598, 10, -3 },
              { 21798, 10, -4 },
              { 24747, 10, -4 }
            },
            z {
              { -4948, 10, -4 },
              { 7311, 10, -4 },
              { 15007, 10, -4 },
              { -5941, 10, -4 },
              { 11926, 10, -4 },
              { -2456, 10, -4 },
              { 1686, 10, -4 },
              { 1462, 10, -4 },
              { -2444, 10, -4 },
              { -3168, 10, -4 },
              { 4372, 10, -4 },
              { -4557, 10, -4 },
              { -3146, 10, -4 },
              { 3551, 10, -4 },
              { 2447, 10, -4 },
              { -4145, 10, -4 },
              { -3862, 10, -4 },
              { 686, 10, -4 },
              { 2391, 10, -4 },
              { -4645, 10, -4 },
              { -3584, 10, -4 },
              { -5243, 10, -4 },
              { -702, 10, -4 },
              { -7207, 10, -4 },
              { 1448, 10, -4 },
              { 4432, 10, -4 },
              { -672, 10, -4 },
              { -13361, 10, -4 },
              { 12638, 10, -4 },
              { 12311, 10, -4 },
              { -12119, 10, -4 },
              { 2959, 10, -4 },
              { -13512, 10, -4 },
              { 4651, 10, -4 },
              { 14798, 10, -4 },
              { -15424, 10, -4 },
              { -3503, 10, -4 },
              { -13507, 10, -4 },
              { -2779, 10, -4 },
              { 4095, 10, -4 },
              { 13849, 10, -4 },
              { 4618, 10, -4 },
              { 13308, 10, -4 },
              { -4533, 10, -4 },
              { -1449, 10, -3 },
              { -14812, 10, -4 },
              { -991, 10, -4 },
              { 3023, 10, -4 },
              { 12708, 10, -4 },
              { -1128, 10, -4 },
              { -15608, 10, -4 },
              { -14303, 10, -4 },
              { -6056, 10, -4 },
              { -15324, 10, -4 },
              { 10187, 10, -4 },
              { -38, 10, -2 },
              { 17317, 10, -4 },
              { -18123, 10, -4 },
              { -425, 10, -3 },
              { -4149, 10, -4 },
              { 209, 10, -4 },
              { 1521, 10, -3 },
              { -8, 10, -3 },
              { 9171, 10, -4 },
              { -7472, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0435BD9700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 431058, 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 { 60898, 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 18410575063432180254",
                  "10190206 1 18271511100973287831",
                  "10411042 1 17618223244831774471",
                  "11135609 127 17904474109669635285",
                  "11135609 187 18339642231566576921",
                  "12522641 68 18201996620809989791",
                  "12895836 83 18410291406378734331",
                  "12895837 130 18261398909627636380",
                  "13248334 5 17906451026469571207",
                  "13726171 33 18337394821536367073",
                  "14415360 78 18337936944476601045",
                  "14919807 6 18340783572608576868",
                  "15152005 290 18410291393705082180",
                  "15198563 99 17913191338233602439",
                  "15419008 91 17845365726487069296",
                  "15439362 3 18267022756716239694",
                  "15778101 99 18410856603412557750",
                  "15803439 3 16917061148865261726",
                  "16120349 189 18410006607319018893",
                  "16126227 98 18411985779630296137",
                  "19053607 189 18267852900711236425",
                  "20691028 202 18410570700124696084",
                  "21133410 127 18044371621753048828",
                  "23516275 100 18043807576841793869",
                  "23523787 8 16128080170579506349",
                  "23523788 1 12685092523684720664",
                  "23569914 152 10919266048487822225",
                  "23569943 247 9654993595143093405",
                  "270888 7 18338233769428270717",
                  "3918712 181 18340764832485329712",
                  "4403749 210 18335419058980638061",
                  "5718773 13 9151165459318806132",
                  "59567204 34 18340206387819778001",
                  "6327066 14 18410009905658690869",
                  "636775 72 18339922722848193872",
                  "636775 8 9007065686693024288",
                  "9896288 288 18189056563337531378"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 5263, 10, -1 },
                  { 2578, 10, -2 },
                  { 654, 10, -2 },
                  { 84, 10, -2 },
                  { 5617, 10, -2 },
                  { 242, 10, -2 },
                  { -11, 10, -2 },
                  { -4478, 10, -2 },
                  { 21, 10, -2 },
                  { -846, 10, -2 },
                  { 72, 10, -2 },
                  { -11, 10, -2 },
                  { -22, 10, -2 },
                  { 132, 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 { 10259, 10, -1 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3184, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              99,
              147,
              86,
              106,
              153,
              204,
              76,
              196,
              125,
              146,
              142,
              67,
              189,
              149,
              78,
              184,
              132,
              44,
              16,
              158,
              148,
              117,
              89,
              162,
              88,
              164,
              135,
              84,
              49,
              195,
              103,
              36,
              168,
              71,
              94,
              210,
              138,
              150,
              22,
              31,
              118,
              171,
              167,
              174,
              190,
              70,
              4,
              105,
              74,
              136,
              180,
              197,
              187,
              159,
              77,
              154,
              202,
              59,
              137,
              130,
              156,
              119,
              96,
              143,
              194,
              166,
              37,
              193,
              177,
              170,
              208,
              43,
              81,
              27,
              124,
              52,
              98,
              111,
              69,
              39,
              155,
              38,
              145,
              211,
              82,
              120,
              9,
              185,
              133,
              53,
              83,
              160,
              178,
              191,
              90,
              18,
              75,
              113,
              100,
              182,
              32,
              54,
              140,
              163,
              126,
              55,
              85,
              14,
              165,
              175,
              102,
              144,
              33,
              198,
              87,
              91,
              25,
              23,
              181,
              213,
              97,
              17,
              192,
              214,
              24,
              26,
              48,
              157,
              207,
              19,
              107,
              28,
              11,
              104,
              40,
              101,
              115,
              139,
              110,
              72,
              151,
              169,
              108,
              5,
              15,
              66,
              141,
              46,
              73,
              80,
              109,
              131,
              188,
              60,
              212,
              21,
              57,
              7,
              200,
              206,
              41,
              161,
              12,
              79,
              62,
              121,
              203,
              3,
              116,
              172,
              209,
              112,
              56,
              45,
              61,
              8,
              179,
              176,
              51,
              199,
              134,
              152,
              205,
              201,
              29,
              186,
              129,
              64,
              34,
              6,
              63,
              123,
              114,
              30,
              2,
              215,
              122,
              42,
              95,
              47,
              10,
              58,
              13,
              127,
              50,
              183,
              128,
              173,
              92,
              20,
              68,
              65,
              35,
              93
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "25",
          "1 -0.68",
          "12 -0.29",
          "15 -0.29",
          "17 0.14",
          "18 0.42",
          "2 -0.68",
          "21 -0.29",
          "22 0.06",
          "25 0.66",
          "26 -0.3",
          "27 0.28",
          "3 -0.68",
          "36 0.15",
          "39 0.4",
          "4 -0.43",
          "42 0.4",
          "43 0.15",
          "5 -0.57",
          "52 0.15",
          "57 0.4",
          "61 0.15",
          "62 0.15",
          "7 0.14",
          "8 0.28",
          "9 0.28"
        }
      },
      {
        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 { 15, 10, 0 }
      },
      {
        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 {
          "12",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 24 hydrophobe",
          "1 26 hydrophobe",
          "1 3 acceptor",
          "1 3 donor",
          "1 5 acceptor",
          "3 11 13 14 hydrophobe",
          "3 16 19 22 hydrophobe",
          "5 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 5,
      atom-chiral-def 4,
      atom-chiral-undef 1,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}