PC-Compounds ::= {
  {
    id {
      id cid 10760952
    },
    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,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        14,
        23,
        16,
        20,
        13,
        15,
        46,
        6,
        7,
        26,
        27,
        8,
        28,
        29,
        9,
        30,
        31,
        10,
        32,
        33,
        11,
        34,
        35,
        13,
        36,
        37,
        12,
        38,
        39,
        14,
        40,
        41,
        42,
        43,
        44,
        45,
        16,
        18,
        17,
        19,
        21,
        20,
        47,
        20,
        22,
        24,
        48,
        25,
        49,
        51,
        52,
        53,
        25,
        50,
        54
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    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 {
              { -119498, 10, -4 },
              { 42466, 10, -4 },
              { 54259, 10, -4 },
              { 21792, 10, -4 },
              { -40816, 10, -4 },
              { -28265, 10, -4 },
              { -5379, 10, -3 },
              { -15246, 10, -4 },
              { -66405, 10, -4 },
              { -2642, 10, -4 },
              { -79021, 10, -4 },
              { -91666, 10, -4 },
              { 10194, 10, -4 },
              { -104625, 10, -4 },
              { 34533, 10, -4 },
              { 45209, 10, -4 },
              { 59266, 10, -4 },
              { 37846, 10, -4 },
              { 62444, 10, -4 },
              { 51784, 10, -4 },
              { 69491, 10, -4 },
              { 75806, 10, -4 },
              { -13188, 10, -3 },
              { 82806, 10, -4 },
              { 85957, 10, -4 },
              { -40084, 10, -4 },
              { -4124, 10, -3 },
              { -28784, 10, -4 },
              { -28081, 10, -4 },
              { -54273, 10, -4 },
              { -53522, 10, -4 },
              { -15188, 10, -4 },
              { -15004, 10, -4 },
              { -66832, 10, -4 },
              { -65934, 10, -4 },
              { -267, 10, -3 },
              { -2864, 10, -4 },
              { -78729, 10, -4 },
              { -79356, 10, -4 },
              { -91768, 10, -4 },
              { -91175, 10, -4 },
              { 9998, 10, -4 },
              { 10543, 10, -4 },
              { -105185, 10, -4 },
              { -104606, 10, -4 },
              { 2048, 10, -3 },
              { 30369, 10, -4 },
              { 67304, 10, -4 },
              { 785, 10, -2 },
              { 90726, 10, -4 },
              { -131209, 10, -4 },
              { -130506, 10, -4 },
              { -141855, 10, -4 },
              { 96329, 10, -4 }
            },
            y {
              { 7142, 10, -4 },
              { -2328, 10, -3 },
              { 28822, 10, -4 },
              { -5533, 10, -4 },
              { 4127, 10, -4 },
              { -4597, 10, -4 },
              { -3976, 10, -4 },
              { 3494, 10, -4 },
              { 4688, 10, -4 },
              { -5224, 10, -4 },
              { -3908, 10, -4 },
              { 4739, 10, -4 },
              { 3044, 10, -4 },
              { -3284, 10, -4 },
              { -93, 10, -3 },
              { -11326, 10, -4 },
              { -6885, 10, -4 },
              { 12038, 10, -4 },
              { 6696, 10, -4 },
              { 16829, 10, -4 },
              { -16431, 10, -4 },
              { 10766, 10, -4 },
              { -5883, 10, -4 },
              { -12351, 10, -4 },
              { 122, 10, -3 },
              { 10679, 10, -4 },
              { 10655, 10, -4 },
              { -10828, 10, -4 },
              { -11437, 10, -4 },
              { -10918, 10, -4 },
              { -1011, 10, -3 },
              { 1001, 10, -3 },
              { 1006, 10, -3 },
              { 10594, 10, -4 },
              { 11769, 10, -4 },
              { -11626, 10, -4 },
              { -11954, 10, -4 },
              { -9581, 10, -4 },
              { -11191, 10, -4 },
              { 10438, 10, -4 },
              { 12059, 10, -4 },
              { 9506, 10, -4 },
              { 946, 10, -3 },
              { -10519, 10, -4 },
              { -8851, 10, -4 },
              { -15597, 10, -4 },
              { 19895, 10, -4 },
              { -27074, 10, -4 },
              { 21291, 10, -4 },
              { -19768, 10, -4 },
              { -13018, 10, -4 },
              { -11102, 10, -4 },
              { -1409, 10, -4 },
              { 437, 10, -3 }
            },
            z {
              { -1091, 10, -4 },
              { 583, 10, -4 },
              { -461, 10, -4 },
              { 1849, 10, -4 },
              { 1453, 10, -4 },
              { 2325, 10, -4 },
              { 538, 10, -4 },
              { 2523, 10, -4 },
              { 444, 10, -4 },
              { 2574, 10, -4 },
              { -794, 10, -4 },
              { -422, 10, -4 },
              { 2239, 10, -4 },
              { -1596, 10, -4 },
              { 994, 10, -4 },
              { 338, 10, -4 },
              { -609, 10, -4 },
              { 722, 10, -4 },
              { -872, 10, -4 },
              { -222, 10, -4 },
              { -1245, 10, -4 },
              { -176, 10, -3 },
              { -2987, 10, -4 },
              { -2134, 10, -4 },
              { -2388, 10, -4 },
              { -7314, 10, -4 },
              { 10259, 10, -4 },
              { 11336, 10, -4 },
              { -625, 10, -3 },
              { 9021, 10, -4 },
              { -8554, 10, -4 },
              { 11347, 10, -4 },
              { -6264, 10, -4 },
              { 9674, 10, -4 },
              { -7917, 10, -4 },
              { 11486, 10, -4 },
              { -6093, 10, -4 },
              { -10174, 10, -4 },
              { 7397, 10, -4 },
              { 8959, 10, -4 },
              { -8589, 10, -4 },
              { -6623, 10, -4 },
              { 11129, 10, -4 },
              { 6608, 10, -4 },
              { -11029, 10, -4 },
              { 2073, 10, -4 },
              { 1194, 10, -4 },
              { -1061, 10, -4 },
              { -1976, 10, -4 },
              { -2625, 10, -4 },
              { 5266, 10, -4 },
              { -12494, 10, -4 },
              { -2899, 10, -4 },
              { -3078, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00A432F800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 43577, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 35541, 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 {
                  "10299344 5 18131913763067378015",
                  "11135609 127 18270678796562229096",
                  "12522641 33 18341614798614285503",
                  "14170010 4 18409731773364073992",
                  "14251764 46 18411981356816196975",
                  "14251920 1 18410855455833200994",
                  "14344974 52 18260267478388258275",
                  "15061470 23 18412543198937588057",
                  "15247644 1 16200434667770825807",
                  "15419008 47 17458057170958656708",
                  "15510794 2 18187650224199764547",
                  "15840311 113 18260551164107958781",
                  "16120349 18 18410855481613931049",
                  "16728433 110 17703784842548134065",
                  "1754911 235 18333726923844627343",
                  "21362267 2 18336250341638860245",
                  "21362267 313 12613295540357712869",
                  "21792934 111 18202277018118972576",
                  "232437 2 18342175571250506207",
                  "23581129 1 18409448085244615011",
                  "3092352 35 18060137640181010375",
                  "335352 9 18410581678809645390",
                  "33684 2 18201719548970639915",
                  "4073 2 17968664934128350522",
                  "439807 62 18272652354849876560",
                  "5283156 175 17917712396553941400",
                  "58083652 198 18130233743343871353",
                  "59520647 119 18334577979757073403",
                  "59520757 100 16443640093809326554",
                  "59521099 67 18059855091199557296",
                  "59521120 56 14851899104647220049",
                  "67123 10 18410573990559462563",
                  "9663363 56 16008749117339812428"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 50162, 10, -2 },
                  { 4708, 10, -2 },
                  { 162, 10, -2 },
                  { 63, 10, -2 },
                  { 14675, 10, -2 },
                  { 36, 10, -2 },
                  { 0, 10, 0 },
                  { -121, 10, -2 },
                  { 555, 10, -2 },
                  { -428, 10, -2 },
                  { 4, 10, -2 },
                  { 1, 10, -1 },
                  { 0, 10, 0 },
                  { -8, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 1003139, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2971, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              172,
              131,
              279,
              190,
              75,
              187,
              136,
              94,
              274,
              109,
              238,
              63,
              195,
              36,
              19,
              152,
              179,
              309,
              192,
              106,
              232,
              23,
              9,
              300,
              260,
              189,
              166,
              54,
              81,
              51,
              288,
              157,
              128,
              164,
              43,
              194,
              240,
              231,
              111,
              249,
              149,
              163,
              102,
              61,
              37,
              317,
              10,
              110,
              258,
              278,
              76,
              4,
              276,
              29,
              292,
              233,
              215,
              244,
              235,
              113,
              282,
              159,
              147,
              118,
              198,
              286,
              48,
              266,
              169,
              7,
              193,
              85,
              293,
              206,
              285,
              270,
              100,
              243,
              222,
              116,
              101,
              59,
              53,
              55,
              290,
              15,
              229,
              171,
              93,
              92,
              257,
              70,
              241,
              150,
              137,
              11,
              297,
              135,
              246,
              95,
              161,
              185,
              252,
              125,
              239,
              65,
              160,
              158,
              265,
              181,
              58,
              236,
              267,
              203,
              50,
              175,
              44,
              302,
              39,
              108,
              281,
              205,
              283,
              17,
              31,
              273,
              140,
              230,
              80,
              183,
              289,
              16,
              242,
              162,
              142,
              204,
              91,
              200,
              66,
              251,
              18,
              186,
              223,
              280,
              139,
              313,
              151,
              45,
              73,
              112,
              25,
              214,
              83,
              197,
              2,
              191,
              256,
              96,
              301,
              123,
              62,
              97,
              307,
              303,
              122,
              218,
              196,
              250,
              141,
              216,
              104,
              107,
              308,
              295,
              220,
              310,
              49,
              148,
              6,
              38,
              146,
              226,
              47,
              320,
              64,
              77,
              170,
              20,
              90,
              284,
              287,
              299,
              24,
              228,
              126,
              213,
              306,
              298,
              253,
              261,
              210,
              221,
              217,
              234,
              277,
              176,
              132,
              225,
              211,
              219,
              201,
              318,
              34,
              207,
              188,
              78,
              155,
              304,
              269,
              165,
              316,
              212,
              209,
              127,
              275,
              82,
              56,
              67,
              5,
              156,
              88,
              315,
              52,
              254,
              129,
              294,
              174,
              247,
              27,
              41,
              79,
              182,
              99,
              168,
              32,
              262,
              314,
              245,
              144,
              68,
              115,
              154,
              114,
              130,
              177,
              167,
              86,
              268,
              208,
              138,
              13,
              30,
              121,
              272,
              119,
              255,
              153,
              202,
              105,
              173,
              72,
              69,
              71,
              259,
              117,
              33,
              264,
              124,
              57,
              42,
              40,
              296,
              311,
              87,
              8,
              133,
              46,
              178,
              89,
              199,
              21,
              305,
              227,
              98,
              145,
              60,
              184,
              237,
              120,
              134,
              224,
              12,
              103,
              271,
              35,
              84,
              291,
              22,
              319,
              180,
              14,
              312,
              74,
              28,
              143,
              248,
              263,
              26,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "23",
          "1 -0.46",
          "13 0.37",
          "14 0.23",
          "15 0.11",
          "16 0.47",
          "17 0.09",
          "18 -0.14",
          "19 0.09",
          "2 -0.57",
          "20 0.47",
          "21 -0.15",
          "22 -0.15",
          "23 0.23",
          "24 -0.15",
          "25 -0.15",
          "3 -0.57",
          "4 -0.87",
          "46 0.4",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "50 0.15",
          "54 0.15"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 12, 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 {
          "7",
          "1 2 acceptor",
          "1 23 hydrophobe",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "6 15 16 17 18 19 20 rings",
          "6 17 19 21 22 24 25 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}