PC-Compounds ::= {
  {
    id {
      id cid 60548994
    },
    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
      },
      element {
        s,
        o,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        18,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        29,
        30,
        30,
        30,
        31,
        31,
        31
      },
      aid2 {
        22,
        23,
        15,
        20,
        14,
        17,
        21,
        10,
        14,
        38,
        19,
        23,
        8,
        9,
        10,
        32,
        9,
        33,
        34,
        35,
        36,
        11,
        37,
        12,
        13,
        15,
        39,
        16,
        40,
        18,
        17,
        17,
        41,
        19,
        42,
        43,
        22,
        21,
        44,
        45,
        46,
        47,
        48,
        24,
        25,
        26,
        28,
        49,
        29,
        50,
        28,
        29,
        30,
        51,
        52,
        31,
        53,
        54,
        55,
        56,
        57
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 5,
        top 7,
        bottom 11,
        below 37,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57
        },
        conformers {
          {
            x {
              { 15365, 10, -4 },
              { 1648, 10, -4 },
              { -26669, 10, -4 },
              { 7676, 10, -4 },
              { -30303, 10, -4 },
              { 7, 10, -4 },
              { -45165, 10, -4 },
              { -5926, 10, -3 },
              { -5604, 10, -3 },
              { -34772, 10, -4 },
              { -2359, 10, -3 },
              { -15857, 10, -4 },
              { -20913, 10, -4 },
              { -26613, 10, -4 },
              { -5456, 10, -4 },
              { -1043, 10, -3 },
              { -2605, 10, -4 },
              { -22337, 10, -4 },
              { -772, 10, -3 },
              { 954, 10, -3 },
              { 16952, 10, -4 },
              { -1157, 10, -4 },
              { 12347, 10, -4 },
              { 23314, 10, -4 },
              { 34702, 10, -4 },
              { 22523, 10, -4 },
              { 44507, 10, -4 },
              { 45299, 10, -4 },
              { 3312, 10, -3 },
              { 55838, 10, -4 },
              { 66051, 10, -4 },
              { -41389, 10, -4 },
              { -64748, 10, -4 },
              { -61747, 10, -4 },
              { -56379, 10, -4 },
              { -59342, 10, -4 },
              { -3966, 10, -3 },
              { -29414, 10, -4 },
              { -17826, 10, -4 },
              { -26876, 10, -4 },
              { -8356, 10, -4 },
              { -24526, 10, -4 },
              { -28376, 10, -4 },
              { 2943, 10, -4 },
              { 16635, 10, -4 },
              { 23387, 10, -4 },
              { 23237, 10, -4 },
              { -5122, 10, -4 },
              { 35849, 10, -4 },
              { 13758, 10, -4 },
              { 54105, 10, -4 },
              { 32387, 10, -4 },
              { 52022, 10, -4 },
              { 60837, 10, -4 },
              { 70387, 10, -4 },
              { 74188, 10, -4 },
              { 61458, 10, -4 }
            },
            y {
              { -41389, 10, -4 },
              { 26038, 10, -4 },
              { -19149, 10, -4 },
              { 38407, 10, -4 },
              { -1201, 10, -3 },
              { -23592, 10, -4 },
              { 5756, 10, -4 },
              { 802, 10, -4 },
              { 15176, 10, -4 },
              { 1418, 10, -4 },
              { 11237, 10, -4 },
              { 1417, 10, -3 },
              { 17514, 10, -4 },
              { -2118, 10, -3 },
              { 23419, 10, -4 },
              { 26664, 10, -4 },
              { 29499, 10, -4 },
              { -34313, 10, -4 },
              { -34729, 10, -4 },
              { 37901, 10, -4 },
              { 37929, 10, -4 },
              { -45375, 10, -4 },
              { -25967, 10, -4 },
              { -16646, 10, -4 },
              { -1827, 10, -3 },
              { -6023, 10, -4 },
              { 1356, 10, -4 },
              { -9269, 10, -4 },
              { 298, 10, -3 },
              { 10982, 10, -4 },
              { 6666, 10, -4 },
              { 6626, 10, -4 },
              { -1421, 10, -4 },
              { -5571, 10, -4 },
              { 18447, 10, -4 },
              { 22612, 10, -4 },
              { 668, 10, -4 },
              { -14458, 10, -4 },
              { 9336, 10, -4 },
              { 15353, 10, -4 },
              { 31438, 10, -4 },
              { -42293, 10, -4 },
              { -36324, 10, -4 },
              { 46614, 10, -4 },
              { 38055, 10, -4 },
              { 46752, 10, -4 },
              { 29023, 10, -4 },
              { -54994, 10, -4 },
              { -2615, 10, -3 },
              { -4557, 10, -4 },
              { -1061, 10, -3 },
              { 11207, 10, -4 },
              { 20957, 10, -4 },
              { 12096, 10, -4 },
              { -3084, 10, -4 },
              { 13963, 10, -4 },
              { 5897, 10, -4 }
            },
            z {
              { 9452, 10, -4 },
              { 18501, 10, -4 },
              { -20627, 10, -4 },
              { -683, 10, -3 },
              { 115, 10, -3 },
              { -1302, 10, -4 },
              { 7892, 10, -4 },
              { 6491, 10, -4 },
              { 3626, 10, -4 },
              { -22, 10, -2 },
              { -3199, 10, -4 },
              { 8036, 10, -4 },
              { -15369, 10, -4 },
              { -8513, 10, -4 },
              { 7079, 10, -4 },
              { -16369, 10, -4 },
              { -5173, 10, -4 },
              { -2249, 10, -4 },
              { 1346, 10, -4 },
              { 17273, 10, -4 },
              { 4046, 10, -4 },
              { 7161, 10, -4 },
              { 2556, 10, -4 },
              { 1403, 10, -4 },
              { 9292, 10, -4 },
              { -7601, 10, -4 },
              { -824, 10, -4 },
              { 818, 10, -3 },
              { -8714, 10, -4 },
              { -201, 10, -3 },
              { -12503, 10, -4 },
              { 18017, 10, -4 },
              { 15561, 10, -4 },
              { -1906, 10, -4 },
              { -6693, 10, -4 },
              { 10776, 10, -4 },
              { -12011, 10, -4 },
              { 10974, 10, -4 },
              { 17572, 10, -4 },
              { -24195, 10, -4 },
              { -25907, 10, -4 },
              { -9446, 10, -4 },
              { 6682, 10, -4 },
              { 18229, 10, -4 },
              { 25604, 10, -4 },
              { 3317, 10, -4 },
              { 2933, 10, -4 },
              { 10089, 10, -4 },
              { 16671, 10, -4 },
              { -13868, 10, -4 },
              { 14408, 10, -4 },
              { -15779, 10, -4 },
              { -4529, 10, -4 },
              { 7694, 10, -4 },
              { -10033, 10, -4 },
              { -13078, 10, -4 },
              { -22416, 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 "039BE78200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 770987, 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 { 50789, 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 {
                  "10006869 2 18053379903839655191",
                  "10290309 65 18337107843952149774",
                  "10864689 126 18340770356218966816",
                  "1100329 8 18340210798709135857",
                  "11513181 2 17554895738846983150",
                  "12553582 1 18340758265368778189",
                  "12788726 201 18201445714192584392",
                  "13122387 1 17258209671137149442",
                  "13140716 1 18339360893943923241",
                  "1361 2 18408889516458607433",
                  "14114211 80 18271817799881321123",
                  "14117953 113 18267020557365300060",
                  "14394314 77 18410015429034671257",
                  "14647877 51 17908985753490968232",
                  "14765038 42 18270977794277104696",
                  "14790565 3 18340211786842186777",
                  "14840074 17 18261403225521077877",
                  "15160630 1 17834421259514217848",
                  "15297060 5 18342469157560523962",
                  "16067690 210 16343439369928650497",
                  "19319366 153 18335417924587532723",
                  "19930381 70 18192994807786530881",
                  "20642791 178 18115887333120782741",
                  "20764821 26 18266165300749329880",
                  "20905425 154 17476653438662145214",
                  "21585483 110 18337383847699928157",
                  "23558518 356 17980479284993971663",
                  "3178227 256 18338815472147579017",
                  "350125 39 18049726209004338666",
                  "392239 28 18198881709343475040",
                  "463206 1 18263931110481412884",
                  "469060 322 18188789274388820249",
                  "5047190 69 18268701883656600128",
                  "5171179 24 17769376355296163512",
                  "5486654 2 18409738361258421732",
                  "57527358 35 15720219579541638256",
                  "9961470 85 17835515295479502291"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 61424, 10, -2 },
                  { 1049, 10, -2 },
                  { 621, 10, -2 },
                  { 14, 10, -1 },
                  { 326, 10, -2 },
                  { 209, 10, -2 },
                  { 12, 10, -2 },
                  { -216, 10, -2 },
                  { 65, 10, -2 },
                  { 61, 10, -2 },
                  { -133, 10, -2 },
                  { -8, 10, -2 },
                  { -69, 10, -2 },
                  { -93, 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 { 1320687, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3426, 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,
              148,
              182,
              220,
              102,
              154,
              270,
              15,
              4,
              50,
              174,
              57,
              67,
              213,
              251,
              7,
              296,
              212,
              287,
              184,
              70,
              202,
              73,
              48,
              83,
              125,
              177,
              51,
              246,
              291,
              41,
              54,
              289,
              222,
              166,
              81,
              273,
              34,
              13,
              241,
              153,
              133,
              301,
              216,
              40,
              149,
              283,
              233,
              302,
              139,
              144,
              249,
              215,
              272,
              256,
              190,
              162,
              122,
              65,
              143,
              106,
              304,
              227,
              226,
              219,
              89,
              75,
              36,
              176,
              156,
              11,
              259,
              292,
              242,
              39,
              53,
              165,
              76,
              257,
              105,
              207,
              262,
              236,
              254,
              263,
              129,
              231,
              261,
              255,
              169,
              221,
              208,
              195,
              123,
              214,
              290,
              247,
              271,
              66,
              211,
              196,
              298,
              47,
              24,
              189,
              100,
              175,
              191,
              99,
              164,
              186,
              245,
              232,
              146,
              250,
              132,
              170,
              126,
              235,
              277,
              72,
              168,
              60,
              90,
              264,
              31,
              116,
              225,
              217,
              284,
              266,
              88,
              178,
              152,
              181,
              252,
              179,
              92,
              3,
              14,
              128,
              30,
              12,
              80,
              265,
              63,
              115,
              91,
              79,
              147,
              17,
              16,
              172,
              33,
              197,
              71,
              78,
              103,
              238,
              117,
              119,
              297,
              203,
              96,
              107,
              278,
              248,
              285,
              286,
              35,
              188,
              183,
              260,
              243,
              163,
              86,
              280,
              295,
              137,
              121,
              38,
              224,
              94,
              5,
              124,
              230,
              303,
              44,
              23,
              258,
              120,
              19,
              194,
              130,
              74,
              234,
              97,
              275,
              46,
              200,
              228,
              29,
              223,
              142,
              37,
              140,
              127,
              6,
              199,
              28,
              193,
              268,
              206,
              159,
              84,
              210,
              240,
              101,
              25,
              108,
              55,
              43,
              187,
              27,
              56,
              136,
              26,
              52,
              173,
              95,
              111,
              276,
              282,
              281,
              20,
              161,
              32,
              269,
              279,
              59,
              239,
              171,
              93,
              114,
              253,
              45,
              58,
              131,
              204,
              180,
              62,
              157,
              198,
              18,
              293,
              10,
              42,
              135,
              141,
              274,
              104,
              218,
              69,
              185,
              138,
              77,
              64,
              113,
              109,
              158,
              167,
              98,
              267,
              61,
              118,
              150,
              209,
              2,
              145,
              237,
              288,
              192,
              134,
              155,
              112,
              22,
              87,
              201,
              110,
              151,
              85,
              300,
              299,
              8,
              229,
              49,
              160,
              9,
              68,
              205,
              21,
              294,
              82,
              244
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "44",
          "1 -0.08",
          "10 0.54",
          "11 -0.14",
          "12 -0.15",
          "13 -0.15",
          "14 0.57",
          "15 0.08",
          "16 -0.15",
          "17 0.08",
          "18 0.24",
          "19 0.05",
          "2 -0.36",
          "20 0.28",
          "21 0.28",
          "22 -0.11",
          "23 0.33",
          "24 0.05",
          "25 -0.15",
          "26 -0.15",
          "27 -0.14",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 0.14",
          "32 0.1",
          "33 0.1",
          "34 0.1",
          "35 0.1",
          "36 0.1",
          "38 0.37",
          "39 0.15",
          "4 -0.36",
          "40 0.15",
          "41 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.73",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "6 -0.57",
          "7 -0.19",
          "8 -0.2",
          "9 -0.2"
        }
      },
      {
        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 { 94, 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 {
          "10",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 31 hydrophobe",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "5 1 6 19 22 23 rings",
          "6 11 12 13 15 16 17 rings",
          "6 2 4 15 17 20 21 rings",
          "6 24 25 26 27 28 29 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
    }
  }
}