PC-Compounds ::= {
  {
    id {
      id cid 16203668
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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,
        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,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        22,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        33
      },
      aid2 {
        13,
        15,
        12,
        40,
        14,
        41,
        16,
        43,
        21,
        23,
        13,
        17,
        18,
        18,
        19,
        17,
        21,
        20,
        21,
        20,
        26,
        44,
        27,
        28,
        52,
        13,
        14,
        34,
        35,
        15,
        36,
        16,
        37,
        38,
        39,
        19,
        42,
        20,
        23,
        24,
        45,
        46,
        47,
        48,
        25,
        28,
        27,
        29,
        31,
        49,
        50,
        30,
        51,
        32,
        53,
        33,
        54,
        55,
        56,
        57,
        33,
        58,
        59
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 2,
        top 13,
        bottom 14,
        below 34,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 1,
        top 6,
        bottom 12,
        below 35,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 3,
        top 12,
        bottom 15,
        below 36,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 1,
        top 14,
        bottom 16,
        below 37,
        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,
          55,
          56,
          57,
          58,
          59
        },
        conformers {
          {
            x {
              { -15662, 10, -4 },
              { -23993, 10, -4 },
              { 263, 10, -3 },
              { 8133, 10, -4 },
              { 6138, 10, -4 },
              { -30875, 10, -4 },
              { -45164, 10, -4 },
              { -10638, 10, -4 },
              { -14739, 10, -4 },
              { -36278, 10, -4 },
              { 4651, 10, -3 },
              { -19853, 10, -4 },
              { -25899, 10, -4 },
              { -4934, 10, -4 },
              { -4125, 10, -4 },
              { 8483, 10, -4 },
              { -23667, 10, -4 },
              { -43729, 10, -4 },
              { -32702, 10, -4 },
              { -27817, 10, -4 },
              { -7076, 10, -4 },
              { 24887, 10, -4 },
              { 10081, 10, -4 },
              { 33761, 10, -4 },
              { 37874, 10, -4 },
              { -31784, 10, -4 },
              { 45953, 10, -4 },
              { 39086, 10, -4 },
              { 35627, 10, -4 },
              { 51919, 10, -4 },
              { -43227, 10, -4 },
              { 41531, 10, -4 },
              { 49548, 10, -4 },
              { -22793, 10, -4 },
              { -3432, 10, -3 },
              { -1425, 10, -4 },
              { -4977, 10, -4 },
              { 9263, 10, -4 },
              { 17403, 10, -4 },
              { -33641, 10, -4 },
              { 11943, 10, -4 },
              { -51562, 10, -4 },
              { 152, 10, -4 },
              { -45983, 10, -4 },
              { 26595, 10, -4 },
              { 27696, 10, -4 },
              { 8352, 10, -4 },
              { 4328, 10, -4 },
              { -23683, 10, -4 },
              { -27918, 10, -4 },
              { 38351, 10, -4 },
              { 51658, 10, -4 },
              { 29426, 10, -4 },
              { 58164, 10, -4 },
              { -47206, 10, -4 },
              { -51442, 10, -4 },
              { -39843, 10, -4 },
              { 39894, 10, -4 },
              { 54046, 10, -4 }
            },
            y {
              { 2752, 10, -3 },
              { 46413, 10, -4 },
              { 41411, 10, -4 },
              { 3103, 10, -3 },
              { -14731, 10, -4 },
              { 13463, 10, -4 },
              { -3266, 10, -4 },
              { 739, 10, -4 },
              { -23269, 10, -4 },
              { -32315, 10, -4 },
              { -19736, 10, -4 },
              { 32848, 10, -4 },
              { 27156, 10, -4 },
              { 31917, 10, -4 },
              { 34148, 10, -4 },
              { 28493, 10, -4 },
              { 1929, 10, -4 },
              { 9807, 10, -4 },
              { -8315, 10, -4 },
              { -21317, 10, -4 },
              { -12282, 10, -4 },
              { -29292, 10, -4 },
              { -28354, 10, -4 },
              { -22754, 10, -4 },
              { -9286, 10, -4 },
              { -45902, 10, -4 },
              { -7588, 10, -4 },
              { -2903, 10, -3 },
              { 1755, 10, -4 },
              { 4648, 10, -4 },
              { -55355, 10, -4 },
              { 14057, 10, -4 },
              { 15459, 10, -4 },
              { 27534, 10, -4 },
              { 33154, 10, -4 },
              { 2187, 10, -3 },
              { 44799, 10, -4 },
              { 17686, 10, -4 },
              { 33276, 10, -4 },
              { 46379, 10, -4 },
              { 40345, 10, -4 },
              { 17079, 10, -4 },
              { 26761, 10, -4 },
              { -30324, 10, -4 },
              { -24565, 10, -4 },
              { -39842, 10, -4 },
              { -33182, 10, -4 },
              { -3361, 10, -3 },
              { -47599, 10, -4 },
              { -48114, 10, -4 },
              { -39191, 10, -4 },
              { -21526, 10, -4 },
              { 843, 10, -4 },
              { 575, 10, -3 },
              { -53545, 10, -4 },
              { -54079, 10, -4 },
              { -65749, 10, -4 },
              { 22592, 10, -4 },
              { 25102, 10, -4 }
            },
            z {
              { -11483, 10, -4 },
              { 13072, 10, -4 },
              { 16145, 10, -4 },
              { -26282, 10, -4 },
              { -7742, 10, -4 },
              { 114, 10, -4 },
              { 3828, 10, -4 },
              { -4222, 10, -4 },
              { -2675, 10, -4 },
              { 2517, 10, -4 },
              { 15955, 10, -4 },
              { 11539, 10, -4 },
              { -1309, 10, -4 },
              { 8943, 10, -4 },
              { -6059, 10, -4 },
              { -12347, 10, -4 },
              { -1255, 10, -4 },
              { 3172, 10, -4 },
              { 1081, 10, -4 },
              { 281, 10, -4 },
              { -4712, 10, -4 },
              { -11873, 10, -4 },
              { -8307, 10, -4 },
              { -1669, 10, -4 },
              { -1764, 10, -4 },
              { 1823, 10, -4 },
              { 9502, 10, -4 },
              { 9176, 10, -4 },
              { -10224, 10, -4 },
              { 12741, 10, -4 },
              { 4939, 10, -4 },
              { -7108, 10, -4 },
              { 4203, 10, -4 },
              { 20647, 10, -4 },
              { -4958, 10, -4 },
              { 11581, 10, -4 },
              { -8579, 10, -4 },
              { -10938, 10, -4 },
              { -8219, 10, -4 },
              { 14296, 10, -4 },
              { 13572, 10, -4 },
              { 4821, 10, -4 },
              { -2984, 10, -3 },
              { 4685, 10, -4 },
              { -21625, 10, -4 },
              { -12939, 10, -4 },
              { 14, 10, -2 },
              { -16033, 10, -4 },
              { 9009, 10, -4 },
              { -8192, 10, -4 },
              { 12794, 10, -4 },
              { 24466, 10, -4 },
              { -19095, 10, -4 },
              { 21543, 10, -4 },
              { 14982, 10, -4 },
              { -2193, 10, -4 },
              { 4426, 10, -4 },
              { -1363, 10, -3 },
              { 6425, 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 "00F73F9400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 722451, 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 { 97138, 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 {
                  "10670039 82 18411145762275529284",
                  "1100329 8 18410300246291951579",
                  "11513181 2 17916588618155475718",
                  "12422481 6 18049750445990191393",
                  "12633257 1 17906172854743937924",
                  "12925494 130 16900747415656263368",
                  "12978246 48 18266740186617255360",
                  "13140716 1 18268433614833710733",
                  "15001296 14 18336549434164515724",
                  "15927050 60 16539898217810190918",
                  "17852330 134 17693913591603370623",
                  "19315092 285 16735198679058120674",
                  "19611394 137 17756713301418097778",
                  "21623110 236 18197779895160170969",
                  "23559900 14 18199476467561933774",
                  "392239 28 17983298127696535153",
                  "4144715 1 18267590118097355378",
                  "469060 322 18266472064551489176",
                  "474144 1 17969237783527650252",
                  "4742675 86 18052786257754924420",
                  "508706 21 17613997392069367740",
                  "5309563 4 18051695734918847955",
                  "6004065 56 18343012316710911783",
                  "9981440 41 17904484005036512443"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 61989, 10, -2 },
                  { 1032, 10, -2 },
                  { 728, 10, -2 },
                  { 137, 10, -2 },
                  { 615, 10, -2 },
                  { 77, 10, -2 },
                  { 22, 10, -2 },
                  { 682, 10, -2 },
                  { -318, 10, -2 },
                  { -741, 10, -2 },
                  { -109, 10, -2 },
                  { 105, 10, -2 },
                  { -99, 10, -2 },
                  { -58, 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 { 1356791, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3329, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              21,
              85,
              162,
              207,
              257,
              31,
              111,
              243,
              126,
              50,
              38,
              260,
              104,
              37,
              80,
              107,
              71,
              32,
              270,
              13,
              55,
              27,
              234,
              60,
              230,
              44,
              168,
              173,
              39,
              235,
              29,
              76,
              302,
              18,
              305,
              127,
              215,
              275,
              143,
              26,
              244,
              48,
              30,
              113,
              134,
              22,
              242,
              301,
              24,
              103,
              237,
              138,
              172,
              41,
              306,
              258,
              246,
              216,
              83,
              187,
              133,
              79,
              227,
              58,
              53,
              197,
              57,
              217,
              135,
              221,
              155,
              272,
              231,
              188,
              42,
              298,
              118,
              182,
              303,
              35,
              277,
              179,
              63,
              290,
              308,
              66,
              259,
              192,
              142,
              276,
              99,
              205,
              151,
              202,
              123,
              175,
              125,
              15,
              287,
              88,
              161,
              84,
              247,
              238,
              268,
              108,
              266,
              206,
              34,
              77,
              136,
              284,
              147,
              129,
              310,
              304,
              239,
              250,
              59,
              185,
              208,
              140,
              9,
              196,
              109,
              131,
              293,
              203,
              178,
              292,
              98,
              90,
              43,
              183,
              294,
              160,
              100,
              212,
              282,
              116,
              87,
              177,
              255,
              120,
              33,
              254,
              110,
              167,
              297,
              271,
              248,
              114,
              307,
              36,
              251,
              154,
              139,
              64,
              184,
              7,
              226,
              153,
              137,
              45,
              283,
              105,
              193,
              261,
              149,
              19,
              56,
              171,
              17,
              291,
              70,
              47,
              11,
              288,
              281,
              23,
              170,
              199,
              157,
              101,
              218,
              274,
              82,
              278,
              92,
              86,
              94,
              72,
              191,
              252,
              256,
              152,
              96,
              65,
              267,
              223,
              213,
              145,
              51,
              52,
              49,
              181,
              214,
              10,
              299,
              279,
              222,
              176,
              210,
              150,
              25,
              286,
              62,
              240,
              249,
              148,
              300,
              28,
              262,
              265,
              146,
              273,
              174,
              166,
              180,
              12,
              115,
              253,
              91,
              220,
              81,
              95,
              228,
              158,
              209,
              211,
              296,
              14,
              169,
              117,
              78,
              119,
              200,
              204,
              189,
              232,
              236,
              106,
              46,
              75,
              219,
              164,
              68,
              5,
              225,
              269,
              194,
              165,
              201,
              74,
              67,
              245,
              54,
              285,
              224,
              241,
              190,
              122,
              159,
              16,
              195,
              128,
              61,
              73,
              112,
              144,
              309,
              233,
              280,
              289,
              264,
              93,
              229,
              40,
              263,
              89,
              8,
              97,
              130,
              20,
              69,
              141,
              295,
              186,
              156,
              163,
              124,
              198,
              121,
              132,
              102,
              6,
              2,
              4,
              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 {
          "42",
          "1 -0.56",
          "10 -0.87",
          "11 0.03",
          "12 0.28",
          "13 0.54",
          "14 0.28",
          "15 0.28",
          "16 0.28",
          "17 0.11",
          "18 0.04",
          "19 0.23",
          "2 -0.68",
          "20 0.41",
          "21 0.7",
          "22 0.18",
          "23 0.28",
          "24 -0.18",
          "26 0.37",
          "27 -0.15",
          "28 -0.3",
          "29 -0.15",
          "3 -0.68",
          "30 -0.15",
          "32 -0.15",
          "33 -0.15",
          "4 -0.68",
          "40 0.4",
          "41 0.4",
          "42 0.15",
          "43 0.4",
          "44 0.4",
          "5 -0.36",
          "51 0.15",
          "52 0.27",
          "53 0.15",
          "54 0.15",
          "58 0.15",
          "59 0.15",
          "6 0.05",
          "7 -0.57",
          "8 -0.57",
          "9 -0.62"
        }
      },
      {
        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 { 9, 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 {
          "19",
          "1 1 acceptor",
          "1 10 cation",
          "1 10 donor",
          "1 11 cation",
          "1 11 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "3 6 7 18 cation",
          "3 6 8 17 cation",
          "3 8 9 21 cation",
          "5 1 12 13 14 15 rings",
          "5 11 24 25 27 28 rings",
          "5 6 7 17 18 19 rings",
          "6 25 27 29 30 32 33 rings",
          "6 8 9 17 19 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}