PC-Compounds ::= {
  {
    id {
      id cid 67675857
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        16,
        16,
        17,
        17,
        18,
        19,
        21,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        33,
        33,
        34,
        35,
        36,
        36,
        37
      },
      aid2 {
        15,
        20,
        60,
        20,
        22,
        32,
        63,
        35,
        64,
        10,
        21,
        22,
        11,
        15,
        44,
        18,
        19,
        46,
        13,
        15,
        38,
        12,
        20,
        39,
        14,
        40,
        41,
        17,
        42,
        43,
        16,
        19,
        18,
        23,
        25,
        26,
        24,
        45,
        47,
        48,
        49,
        27,
        28,
        50,
        29,
        51,
        30,
        52,
        31,
        53,
        32,
        33,
        29,
        54,
        55,
        34,
        56,
        34,
        57,
        36,
        35,
        58,
        59,
        37,
        37,
        61,
        62
      },
      order {
        double,
        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,
        double,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 7,
        top 15,
        bottom 13,
        below 38,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 8,
        top 12,
        bottom 20,
        below 39,
        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,
          60,
          61,
          62,
          63,
          64
        },
        conformers {
          {
            x {
              { 9513, 10, -4 },
              { -17906, 10, -4 },
              { -33144, 10, -4 },
              { 9012, 10, -4 },
              { 27553, 10, -4 },
              { -25758, 10, -4 },
              { 12715, 10, -4 },
              { -6357, 10, -4 },
              { -45164, 10, -4 },
              { 1678, 10, -3 },
              { -17909, 10, -4 },
              { -28635, 10, -4 },
              { 30801, 10, -4 },
              { -33903, 10, -4 },
              { 6493, 10, -4 },
              { -30447, 10, -4 },
              { 41764, 10, -4 },
              { -37649, 10, -4 },
              { -42967, 10, -4 },
              { -23785, 10, -4 },
              { 12516, 10, -4 },
              { 9125, 10, -4 },
              { -21857, 10, -4 },
              { -36686, 10, -4 },
              { 4675, 10, -3 },
              { 46909, 10, -4 },
              { 4986, 10, -4 },
              { -20793, 10, -4 },
              { -28103, 10, -4 },
              { 5688, 10, -3 },
              { 57038, 10, -4 },
              { 14342, 10, -4 },
              { -8491, 10, -4 },
              { 62024, 10, -4 },
              { -12612, 10, -4 },
              { 1022, 10, -3 },
              { -3256, 10, -4 },
              { 16408, 10, -4 },
              { -14585, 10, -4 },
              { -37074, 10, -4 },
              { -24534, 10, -4 },
              { 32327, 10, -4 },
              { 32261, 10, -4 },
              { -778, 10, -3 },
              { -48144, 10, -4 },
              { -51402, 10, -4 },
              { 12163, 10, -4 },
              { 3796, 10, -4 },
              { 21544, 10, -4 },
              { -16055, 10, -4 },
              { -4236, 10, -3 },
              { 42888, 10, -4 },
              { 43093, 10, -4 },
              { -14167, 10, -4 },
              { -27114, 10, -4 },
              { 60765, 10, -4 },
              { 61039, 10, -4 },
              { -15735, 10, -4 },
              { 69911, 10, -4 },
              { -22035, 10, -4 },
              { 174, 10, -2 },
              { -6407, 10, -4 },
              { 325, 10, -2 },
              { -3081, 10, -3 }
            },
            y {
              { -36098, 10, -4 },
              { -17781, 10, -4 },
              { -34349, 10, -4 },
              { 8099, 10, -4 },
              { 28699, 10, -4 },
              { 36188, 10, -4 },
              { -2781, 10, -4 },
              { -224, 10, -2 },
              { 3931, 10, -4 },
              { -15473, 10, -4 },
              { -30715, 10, -4 },
              { -28671, 10, -4 },
              { -1957, 10, -3 },
              { -14531, 10, -4 },
              { -2581, 10, -3 },
              { -4504, 10, -4 },
              { -12542, 10, -4 },
              { 6979, 10, -4 },
              { -9044, 10, -4 },
              { -27943, 10, -4 },
              { -1776, 10, -4 },
              { 8079, 10, -4 },
              { -4093, 10, -4 },
              { 18898, 10, -4 },
              { -349, 10, -4 },
              { -18241, 10, -4 },
              { 2058, 10, -3 },
              { 7762, 10, -4 },
              { 19069, 10, -4 },
              { 6144, 10, -4 },
              { -11747, 10, -4 },
              { 30414, 10, -4 },
              { 22521, 10, -4 },
              { 445, 10, -4 },
              { 34294, 10, -4 },
              { 42189, 10, -4 },
              { 44128, 10, -4 },
              { -15119, 10, -4 },
              { -41164, 10, -4 },
              { -35457, 10, -4 },
              { -31384, 10, -4 },
              { -18103, 10, -4 },
              { -30356, 10, -4 },
              { -13315, 10, -4 },
              { -13164, 10, -4 },
              { 10351, 10, -4 },
              { -11586, 10, -4 },
              { 3861, 10, -4 },
              { 3487, 10, -4 },
              { -12796, 10, -4 },
              { 2771, 10, -3 },
              { 4177, 10, -4 },
              { -2772, 10, -3 },
              { 8142, 10, -4 },
              { 28176, 10, -4 },
              { 15634, 10, -4 },
              { -16179, 10, -4 },
              { 14792, 10, -4 },
              { 5501, 10, -4 },
              { -16331, 10, -4 },
              { 49933, 10, -4 },
              { 53318, 10, -4 },
              { 3652, 10, -3 },
              { 28424, 10, -4 }
            },
            z {
              { -12022, 10, -4 },
              { -25042, 10, -4 },
              { -22962, 10, -4 },
              { 13503, 10, -4 },
              { -5718, 10, -4 },
              { -17611, 10, -4 },
              { -7052, 10, -4 },
              { -2027, 10, -4 },
              { 17, 10, -2 },
              { -1565, 10, -4 },
              { -453, 10, -3 },
              { 6249, 10, -4 },
              { -6217, 10, -4 },
              { 6704, 10, -4 },
              { -6012, 10, -4 },
              { 16191, 10, -4 },
              { 1411, 10, -4 },
              { 12826, 10, -4 },
              { -2073, 10, -4 },
              { -18288, 10, -4 },
              { -21667, 10, -4 },
              { 1198, 10, -4 },
              { 27352, 10, -4 },
              { 20094, 10, -4 },
              { -3178, 10, -4 },
              { 13056, 10, -4 },
              { -5371, 10, -4 },
              { 34716, 10, -4 },
              { 31125, 10, -4 },
              { 3878, 10, -4 },
              { 20114, 10, -4 },
              { -8586, 10, -4 },
              { -8398, 10, -4 },
              { 15524, 10, -4 },
              { -1464, 10, -3 },
              { -14828, 10, -4 },
              { -17854, 10, -4 },
              { 9398, 10, -4 },
              { -4545, 10, -4 },
              { 4442, 10, -4 },
              { 16054, 10, -4 },
              { -16979, 10, -4 },
              { -4701, 10, -4 },
              { 2271, 10, -4 },
              { -1062, 10, -3 },
              { -2992, 10, -4 },
              { -26475, 10, -4 },
              { -25057, 10, -4 },
              { -249, 10, -2 },
              { 3028, 10, -3 },
              { 17293, 10, -4 },
              { -12263, 10, -4 },
              { 16755, 10, -4 },
              { 43323, 10, -4 },
              { 36977, 10, -4 },
              { 3, 10, -2 },
              { 29186, 10, -4 },
              { -6001, 10, -4 },
              { 21019, 10, -4 },
              { -3382, 10, -3 },
              { -17392, 10, -4 },
              { -22719, 10, -4 },
              { -8709, 10, -4 },
              { -14639, 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 "0408A6D100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 952857, 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 { 712, 10, -1 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10010297 198 18115032884038077962",
                  "10675989 125 16312999059796772429",
                  "11513181 2 17560816445712121454",
                  "12107698 1 18261683683207997899",
                  "12166972 35 18124861615635728591",
                  "12422481 6 18265346010052145296",
                  "12788726 201 17895770499887489682",
                  "13009979 54 17984989442488140475",
                  "13560911 43 18190467253977437163",
                  "13965767 371 17622755040654653899",
                  "14068700 675 17985811864506810215",
                  "14674994 50 18058146428348129773",
                  "14840074 17 18336281084507128064",
                  "14844126 61 18044076991538578640",
                  "15420108 30 18124908804362385688",
                  "15775530 1 17619076032136058630",
                  "16993438 75 18043518418093879460",
                  "18336668 15 18201147875337695787",
                  "19319366 153 16825032347737818143",
                  "20764821 26 18335139829712680668",
                  "21133410 90 17344605236731498821",
                  "2132832 1 18127685152689476063",
                  "469060 322 18409166593098844530",
                  "513202 73 18044091259768284426",
                  "5171179 24 17547008533408206639",
                  "6004065 56 18410572847824628309"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 71128, 10, -2 },
                  { 1, 10, 1 },
                  { 536, 10, -2 },
                  { 286, 10, -2 },
                  { 1282, 10, -2 },
                  { 358, 10, -2 },
                  { 154, 10, -2 },
                  { -34, 10, -1 },
                  { 61, 10, -1 },
                  { -22, 10, -1 },
                  { -431, 10, -2 },
                  { -232, 10, -2 },
                  { 37, 10, -2 },
                  { -197, 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 { 1548745, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3855, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              182,
              40,
              10,
              166,
              147,
              107,
              28,
              116,
              97,
              132,
              211,
              185,
              168,
              23,
              82,
              200,
              136,
              65,
              105,
              85,
              18,
              102,
              19,
              33,
              48,
              183,
              192,
              135,
              197,
              73,
              153,
              158,
              169,
              193,
              210,
              159,
              184,
              54,
              199,
              52,
              22,
              190,
              174,
              72,
              120,
              213,
              165,
              198,
              79,
              104,
              177,
              118,
              15,
              58,
              113,
              163,
              86,
              156,
              154,
              41,
              148,
              134,
              89,
              57,
              173,
              71,
              46,
              106,
              216,
              176,
              179,
              42,
              126,
              130,
              68,
              44,
              188,
              74,
              172,
              161,
              191,
              98,
              93,
              80,
              208,
              117,
              195,
              56,
              92,
              181,
              25,
              20,
              142,
              59,
              128,
              171,
              196,
              119,
              217,
              83,
              214,
              212,
              76,
              155,
              47,
              43,
              205,
              55,
              160,
              60,
              95,
              35,
              16,
              215,
              17,
              127,
              207,
              145,
              131,
              138,
              209,
              187,
              27,
              114,
              111,
              218,
              121,
              144,
              202,
              189,
              167,
              129,
              194,
              63,
              180,
              29,
              62,
              64,
              91,
              204,
              206,
              53,
              143,
              84,
              146,
              32,
              133,
              115,
              8,
              186,
              101,
              112,
              170,
              7,
              37,
              164,
              150,
              99,
              6,
              149,
              100,
              123,
              21,
              70,
              45,
              137,
              140,
              203,
              90,
              151,
              175,
              139,
              201,
              110,
              78,
              26,
              75,
              87,
              94,
              103,
              162,
              88,
              61,
              2,
              39,
              96,
              38,
              125,
              36,
              122,
              12,
              14,
              141,
              3,
              124,
              51,
              69,
              24,
              30,
              178,
              66,
              34,
              108,
              67,
              81,
              157,
              4,
              49,
              50,
              152,
              77,
              13,
              5,
              31,
              109,
              11,
              9
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "54",
          "1 -0.57",
          "10 0.36",
          "11 0.36",
          "12 0.18",
          "13 0.14",
          "14 -0.18",
          "15 0.57",
          "17 -0.14",
          "18 -0.15",
          "19 -0.3",
          "2 -0.65",
          "20 0.66",
          "21 0.3",
          "22 0.54",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.09",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 0.08",
          "33 -0.15",
          "34 -0.15",
          "35 0.08",
          "36 -0.15",
          "37 -0.15",
          "4 -0.57",
          "44 0.37",
          "45 0.15",
          "46 0.27",
          "5 -0.53",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.53",
          "60 0.5",
          "61 0.15",
          "62 0.15",
          "63 0.45",
          "64 0.45",
          "7 -0.66",
          "8 -0.73",
          "9 0.03"
        }
      },
      {
        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 { 11, 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 {
          "14",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 donor",
          "1 8 donor",
          "1 9 cation",
          "1 9 donor",
          "3 2 3 20 anion",
          "5 9 14 16 18 19 rings",
          "6 16 18 23 24 28 29 rings",
          "6 17 25 26 30 31 34 rings",
          "6 27 32 33 35 36 37 rings"
        }
      }
    },
    count {
      heavy-atom 37,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 18
    }
  }
}