PC-Compounds ::= {
  {
    id {
      id cid 66625917
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        20,
        21,
        21,
        21,
        23,
        23,
        23,
        24,
        24,
        26,
        26,
        27,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33
      },
      aid2 {
        15,
        16,
        13,
        40,
        14,
        41,
        17,
        22,
        22,
        16,
        18,
        19,
        19,
        20,
        18,
        29,
        21,
        48,
        49,
        27,
        28,
        50,
        25,
        29,
        25,
        53,
        54,
        14,
        15,
        34,
        16,
        35,
        17,
        36,
        37,
        38,
        39,
        20,
        42,
        25,
        22,
        23,
        43,
        24,
        44,
        45,
        26,
        28,
        27,
        30,
        31,
        46,
        47,
        32,
        51,
        33,
        52,
        33,
        55,
        56
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 2,
        top 14,
        bottom 15,
        below 34,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 3,
        top 13,
        bottom 16,
        below 35,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 1,
        top 13,
        bottom 17,
        below 36,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 1,
        top 6,
        bottom 14,
        below 37,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 9,
        top 23,
        bottom 22,
        below 43,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
              { -1178, 10, -4 },
              { -11377, 10, -4 },
              { -17044, 10, -4 },
              { 25038, 10, -4 },
              { 35966, 10, -4 },
              { -24329, 10, -4 },
              { -42067, 10, -4 },
              { -14069, 10, -4 },
              { 58537, 10, -4 },
              { 12692, 10, -4 },
              { -27019, 10, -4 },
              { -47158, 10, -4 },
              { -7221, 10, -4 },
              { -17986, 10, -4 },
              { 4545, 10, -4 },
              { -14631, 10, -4 },
              { 14829, 10, -4 },
              { -23529, 10, -4 },
              { -35627, 10, -4 },
              { -34617, 10, -4 },
              { 45441, 10, -4 },
              { 35168, 10, -4 },
              { 4274, 10, -3 },
              { 29412, 10, -4 },
              { -36203, 10, -4 },
              { 18866, 10, -4 },
              { 8498, 10, -4 },
              { 25318, 10, -4 },
              { -16676, 10, -4 },
              { 17142, 10, -4 },
              { -3557, 10, -4 },
              { 5136, 10, -4 },
              { -5041, 10, -4 },
              { -4659, 10, -4 },
              { -28109, 10, -4 },
              { 9479, 10, -4 },
              { -14969, 10, -4 },
              { 19162, 10, -4 },
              { 10255, 10, -4 },
              { -19186, 10, -4 },
              { -23799, 10, -4 },
              { -38637, 10, -4 },
              { 45434, 10, -4 },
              { 43231, 10, -4 },
              { 50586, 10, -4 },
              { 30231, 10, -4 },
              { -9523, 10, -4 },
              { 60678, 10, -4 },
              { 65761, 10, -4 },
              { 7226, 10, -4 },
              { 24947, 10, -4 },
              { -11489, 10, -4 },
              { -54019, 10, -4 },
              { -48079, 10, -4 },
              { 3746, 10, -4 },
              { -14265, 10, -4 }
            },
            y {
              { 17703, 10, -4 },
              { 28019, 10, -4 },
              { 45461, 10, -4 },
              { 16034, 10, -4 },
              { 9891, 10, -4 },
              { 10175, 10, -4 },
              { -3142, 10, -4 },
              { 213, 10, -4 },
              { 5873, 10, -4 },
              { -12695, 10, -4 },
              { -18838, 10, -4 },
              { -26126, 10, -4 },
              { 35175, 10, -4 },
              { 34297, 10, -4 },
              { 28187, 10, -4 },
              { 21422, 10, -4 },
              { 22245, 10, -4 },
              { 1087, 10, -4 },
              { 7227, 10, -4 },
              { -7079, 10, -4 },
              { 4268, 10, -4 },
              { 10142, 10, -4 },
              { -10627, 10, -4 },
              { -13195, 10, -4 },
              { -17358, 10, -4 },
              { -21312, 10, -4 },
              { -20826, 10, -4 },
              { -8036, 10, -4 },
              { -10089, 10, -4 },
              { -29049, 10, -4 },
              { -27719, 10, -4 },
              { -35997, 10, -4 },
              { -35328, 10, -4 },
              { 45401, 10, -4 },
              { 34239, 10, -4 },
              { 34981, 10, -4 },
              { 227, 10, -2 },
              { 3012, 10, -3 },
              { 14602, 10, -4 },
              { 32565, 10, -4 },
              { 44283, 10, -4 },
              { 12963, 10, -4 },
              { 9998, 10, -4 },
              { -16158, 10, -4 },
              { -14796, 10, -4 },
              { -1473, 10, -4 },
              { -11554, 10, -4 },
              { 15795, 10, -4 },
              { 1988, 10, -4 },
              { -10479, 10, -4 },
              { -2969, 10, -3 },
              { -27201, 10, -4 },
              { -25052, 10, -4 },
              { -33528, 10, -4 },
              { -41978, 10, -4 },
              { -40843, 10, -4 }
            },
            z {
              { -7768, 10, -4 },
              { 18463, 10, -4 },
              { -12571, 10, -4 },
              { 2027, 10, -4 },
              { 2138, 10, -3 },
              { -8478, 10, -4 },
              { -10701, 10, -4 },
              { 11155, 10, -4 },
              { 5982, 10, -4 },
              { -24108, 10, -4 },
              { 19219, 10, -4 },
              { 8545, 10, -4 },
              { 6897, 10, -4 },
              { -3747, 10, -4 },
              { 217, 10, -4 },
              { -11381, 10, -4 },
              { 967, 10, -3 },
              { 1684, 10, -4 },
              { -15639, 10, -4 },
              { 129, 10, -4 },
              { -365, 10, -4 },
              { 9163, 10, -4 },
              { -2888, 10, -4 },
              { -9517, 10, -4 },
              { 937, 10, -3 },
              { -4477, 10, -4 },
              { -13821, 10, -4 },
              { -21597, 10, -4 },
              { 19496, 10, -4 },
              { 7171, 10, -4 },
              { -12089, 10, -4 },
              { 9038, 10, -4 },
              { -457, 10, -4 },
              { 9835, 10, -4 },
              { 433, 10, -4 },
              { -6852, 10, -4 },
              { -22265, 10, -4 },
              { 15939, 10, -4 },
              { 16052, 10, -4 },
              { 22055, 10, -4 },
              { -19467, 10, -4 },
              { -24297, 10, -4 },
              { -971, 10, -3 },
              { 6579, 10, -4 },
              { -9344, 10, -4 },
              { -28644, 10, -4 },
              { 27518, 10, -4 },
              { 6935, 10, -4 },
              { -71, 10, -4 },
              { -32315, 10, -4 },
              { 14695, 10, -4 },
              { -19472, 10, -4 },
              { 1197, 10, -4 },
              { 15368, 10, -4 },
              { 18004, 10, -4 },
              { 1172, 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 "03F8A17D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 64012, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 102201, 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 {
                  "10675989 125 17042596523711219876",
                  "12156800 1 15868802250970465855",
                  "12422481 6 17836941362088089283",
                  "13122387 1 16898779281277735504",
                  "13402501 40 18410572920010156722",
                  "14081887 123 18334862675414981863",
                  "14725015 67 18337096930197358688",
                  "15840311 113 17344099324281321075",
                  "20764821 26 18335710484905748847",
                  "20905425 154 18338791217501971682",
                  "238 59 17701232764913057596",
                  "3027735 51 18339635638427741833",
                  "3493558 16 17687152345714091154",
                  "35225 105 17896292823413033186",
                  "392239 28 18410858754526742698",
                  "463206 1 18200297957365509863",
                  "469060 322 18117024163302493409",
                  "508706 21 18338801096338215814",
                  "5309563 4 18339923826559252269",
                  "6004065 56 18270112552410472735",
                  "6287921 2 16987462886992495695"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 61491, 10, -2 },
                  { 776, 10, -2 },
                  { 517, 10, -2 },
                  { 189, 10, -2 },
                  { 405, 10, -2 },
                  { 183, 10, -2 },
                  { -9, 10, -2 },
                  { -75, 10, -2 },
                  { 74, 10, -2 },
                  { -223, 10, -2 },
                  { 35, 10, -2 },
                  { -7, 10, -2 },
                  { -22, 10, -2 },
                  { 203, 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 { 1356027, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3273, 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,
              50,
              153,
              66,
              214,
              158,
              54,
              140,
              137,
              68,
              95,
              192,
              79,
              20,
              61,
              106,
              172,
              183,
              231,
              207,
              228,
              130,
              125,
              190,
              31,
              8,
              93,
              177,
              124,
              224,
              39,
              75,
              217,
              136,
              26,
              53,
              200,
              73,
              37,
              147,
              51,
              188,
              56,
              92,
              178,
              122,
              131,
              85,
              112,
              126,
              197,
              105,
              166,
              201,
              28,
              161,
              226,
              145,
              156,
              71,
              212,
              57,
              119,
              16,
              104,
              169,
              102,
              199,
              10,
              113,
              167,
              67,
              101,
              204,
              109,
              18,
              19,
              206,
              100,
              63,
              123,
              191,
              162,
              164,
              69,
              152,
              175,
              170,
              97,
              30,
              128,
              186,
              91,
              150,
              80,
              189,
              14,
              179,
              33,
              155,
              176,
              5,
              160,
              34,
              222,
              157,
              7,
              132,
              81,
              3,
              141,
              144,
              41,
              76,
              163,
              25,
              83,
              205,
              218,
              90,
              115,
              220,
              107,
              143,
              110,
              173,
              182,
              94,
              138,
              111,
              46,
              148,
              117,
              198,
              13,
              59,
              38,
              195,
              168,
              23,
              121,
              134,
              210,
              21,
              43,
              139,
              74,
              165,
              227,
              129,
              4,
              40,
              159,
              44,
              171,
              48,
              45,
              49,
              202,
              15,
              194,
              22,
              62,
              55,
              47,
              99,
              70,
              87,
              77,
              12,
              209,
              98,
              154,
              230,
              223,
              24,
              35,
              58,
              27,
              6,
              120,
              60,
              229,
              84,
              127,
              108,
              151,
              64,
              78,
              103,
              213,
              65,
              203,
              2,
              133,
              180,
              82,
              32,
              219,
              11,
              42,
              196,
              187,
              225,
              116,
              174,
              17,
              114,
              184,
              86,
              96,
              36,
              146,
              88,
              72,
              118,
              135,
              29,
              9,
              149,
              142,
              185,
              215,
              193,
              216,
              211,
              89,
              52,
              181,
              221,
              208
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "46",
          "1 -0.56",
          "10 0.03",
          "11 -0.62",
          "12 -0.9",
          "13 0.28",
          "14 0.28",
          "15 0.28",
          "16 0.54",
          "17 0.28",
          "18 0.11",
          "19 0.04",
          "2 -0.68",
          "20 0.23",
          "21 0.33",
          "22 0.66",
          "23 0.18",
          "24 -0.18",
          "25 0.41",
          "27 -0.15",
          "28 -0.3",
          "29 0.47",
          "3 -0.68",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "4 -0.43",
          "40 0.4",
          "41 0.4",
          "42 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.36",
          "49 0.36",
          "5 -0.57",
          "50 0.27",
          "51 0.15",
          "52 0.15",
          "53 0.4",
          "54 0.4",
          "55 0.15",
          "56 0.15",
          "6 0.05",
          "7 -0.57",
          "8 -0.57",
          "9 -0.99"
        }
      },
      {
        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 { 8, 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 {
          "20",
          "1 1 acceptor",
          "1 10 cation",
          "1 10 donor",
          "1 12 cation",
          "1 12 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 5 acceptor",
          "1 9 cation",
          "1 9 donor",
          "3 6 7 19 cation",
          "3 6 8 18 cation",
          "3 8 11 29 cation",
          "5 1 13 14 15 16 rings",
          "5 10 24 26 27 28 rings",
          "5 6 7 18 19 20 rings",
          "6 26 27 30 31 32 33 rings",
          "6 8 11 18 20 25 29 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 5,
      atom-chiral-def 3,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}