PC-Compounds ::= {
  {
    id {
      id cid 251
    },
    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,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        36,
        36,
        37,
        37,
        38,
        38,
        38,
        40,
        40,
        40,
        41,
        41,
        42,
        42,
        43,
        43
      },
      aid2 {
        33,
        72,
        34,
        73,
        33,
        34,
        35,
        39,
        12,
        17,
        49,
        14,
        20,
        50,
        28,
        35,
        63,
        29,
        39,
        12,
        15,
        19,
        18,
        14,
        16,
        21,
        18,
        17,
        23,
        20,
        26,
        24,
        44,
        22,
        45,
        46,
        27,
        25,
        47,
        48,
        33,
        51,
        52,
        53,
        54,
        55,
        28,
        56,
        34,
        57,
        58,
        59,
        60,
        61,
        29,
        62,
        30,
        32,
        31,
        37,
        35,
        38,
        36,
        40,
        39,
        41,
        42,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        43,
        71,
        74,
        75,
        76,
        77
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 14,
        ltop 8,
        lbottom 13,
        right 18,
        rtop 12,
        rbottom 44,
        parity any,
        type planar
      },
      planar {
        left 20,
        ltop 8,
        lbottom 16,
        right 27,
        rtop 29,
        rbottom 62,
        parity any,
        type planar
      },
      planar {
        left 24,
        ltop 17,
        lbottom 56,
        right 28,
        rtop 9,
        rbottom 30,
        parity any,
        type planar
      }
    },
    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,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77
        },
        conformers {
          {
            x {
              { -10384, 10, -4 },
              { -17307, 10, -4 },
              { 2839, 10, -4 },
              { -9874, 10, -4 },
              { -64164, 10, -4 },
              { 73411, 10, -4 },
              { -21022, 10, -4 },
              { 21164, 10, -4 },
              { -50346, 10, -4 },
              { 5676, 10, -3 },
              { -15607, 10, -4 },
              { -12003, 10, -4 },
              { 15264, 10, -4 },
              { 10617, 10, -4 },
              { -27203, 10, -4 },
              { 28017, 10, -4 },
              { -30333, 10, -4 },
              { -1427, 10, -4 },
              { -8659, 10, -4 },
              { 32048, 10, -4 },
              { 6694, 10, -4 },
              { -13719, 10, -4 },
              { -34584, 10, -4 },
              { -40475, 10, -4 },
              { -1419, 10, -4 },
              { 37093, 10, -4 },
              { 43902, 10, -4 },
              { -49711, 10, -4 },
              { 54738, 10, -4 },
              { -60513, 10, -4 },
              { -67275, 10, -4 },
              { 64641, 10, -4 },
              { -6162, 10, -4 },
              { -9741, 10, -4 },
              { -60738, 10, -4 },
              { 72965, 10, -4 },
              { -63807, 10, -4 },
              { -79006, 10, -4 },
              { 68084, 10, -4 },
              { 64692, 10, -4 },
              { 84619, 10, -4 },
              { -67568, 10, -4 },
              { 85493, 10, -4 },
              { -3558, 10, -4 },
              { -9522, 10, -4 },
              { 2116, 10, -4 },
              { 13539, 10, -4 },
              { 1298, 10, -4 },
              { -20958, 10, -4 },
              { 20942, 10, -4 },
              { -12695, 10, -4 },
              { -24316, 10, -4 },
              { -2859, 10, -3 },
              { -44057, 10, -4 },
              { -36901, 10, -4 },
              { -41093, 10, -4 },
              { 559, 10, -3 },
              { -7625, 10, -4 },
              { 45637, 10, -4 },
              { 31888, 10, -4 },
              { 4012, 10, -3 },
              { 45748, 10, -4 },
              { -44055, 10, -4 },
              { -62889, 10, -4 },
              { -85384, 10, -4 },
              { -85353, 10, -4 },
              { -75753, 10, -4 },
              { 57131, 10, -4 },
              { 744, 10, -2 },
              { 62499, 10, -4 },
              { 93097, 10, -4 },
              { -5425, 10, -4 },
              { -2278, 10, -3 },
              { -69816, 10, -4 },
              { -68241, 10, -4 },
              { 94642, 10, -4 },
              { 77297, 10, -4 }
            },
            y {
              { 68343, 10, -4 },
              { -24888, 10, -4 },
              { 6006, 10, -3 },
              { -4632, 10, -4 },
              { -9059, 10, -4 },
              { -35886, 10, -4 },
              { 1123, 10, -4 },
              { 3496, 10, -4 },
              { -4883, 10, -4 },
              { -23908, 10, -4 },
              { 21037, 10, -4 },
              { 11397, 10, -4 },
              { -373, 10, -4 },
              { 4974, 10, -4 },
              { 16396, 10, -4 },
              { -4674, 10, -4 },
              { 4063, 10, -4 },
              { 10176, 10, -4 },
              { 3386, 10, -3 },
              { -225, 10, -3 },
              { -63, 10, -3 },
              { 45591, 10, -4 },
              { 23486, 10, -4 },
              { -5342, 10, -4 },
              { -13479, 10, -4 },
              { -10887, 10, -4 },
              { -51, 10, -2 },
              { -945, 10, -3 },
              { -11146, 10, -4 },
              { -19067, 10, -4 },
              { -20075, 10, -4 },
              { -2866, 10, -4 },
              { 58485, 10, -4 },
              { -13695, 10, -4 },
              { -10794, 10, -4 },
              { -11878, 10, -4 },
              { -26513, 10, -4 },
              { -28204, 10, -4 },
              { -25404, 10, -4 },
              { 1195, 10, -3 },
              { -9711, 10, -4 },
              { -39304, 10, -4 },
              { -34, 10, -3 },
              { 13788, 10, -4 },
              { 36604, 10, -4 },
              { 32611, 10, -4 },
              { -649, 10, -4 },
              { 8519, 10, -4 },
              { -7225, 10, -4 },
              { 631, 10, -3 },
              { 43004, 10, -4 },
              { 47431, 10, -4 },
              { 23877, 10, -4 },
              { 1856, 10, -3 },
              { 33746, 10, -4 },
              { -9183, 10, -4 },
              { -21897, 10, -4 },
              { -15719, 10, -4 },
              { -4539, 10, -4 },
              { -12233, 10, -4 },
              { -20969, 10, -4 },
              { -2751, 10, -4 },
              { 2006, 10, -4 },
              { -21372, 10, -4 },
              { -22527, 10, -4 },
              { -30984, 10, -4 },
              { -3729, 10, -3 },
              { 15608, 10, -4 },
              { 16016, 10, -4 },
              { 16141, 10, -4 },
              { -16277, 10, -4 },
              { 7669, 10, -3 },
              { -24799, 10, -4 },
              { -44358, 10, -4 },
              { -4524, 10, -3 },
              { 678, 10, -4 },
              { 6299, 10, -4 }
            },
            z {
              { 8129, 10, -4 },
              { -27886, 10, -4 },
              { -8348, 10, -4 },
              { -34986, 10, -4 },
              { 32458, 10, -4 },
              { 1079, 10, -4 },
              { 4167, 10, -4 },
              { 20742, 10, -4 },
              { 13976, 10, -4 },
              { 12022, 10, -4 },
              { -4035, 10, -4 },
              { 512, 10, -3 },
              { -773, 10, -4 },
              { 12089, 10, -4 },
              { -10723, 10, -4 },
              { 769, 10, -4 },
              { -5451, 10, -4 },
              { 14701, 10, -4 },
              { -6457, 10, -4 },
              { 14678, 10, -4 },
              { -12955, 10, -4 },
              { 2174, 10, -4 },
              { -21391, 10, -4 },
              { -7878, 10, -4 },
              { -1416, 10, -3 },
              { -9279, 10, -4 },
              { 20181, 10, -4 },
              { 1139, 10, -4 },
              { 12999, 10, -4 },
              { -438, 10, -4 },
              { 11209, 10, -4 },
              { 6021, 10, -4 },
              { -221, 10, -4 },
              { -26753, 10, -4 },
              { 20894, 10, -4 },
              { 648, 10, -4 },
              { -1232, 10, -3 },
              { 15321, 10, -4 },
              { 4381, 10, -4 },
              { 5516, 10, -4 },
              { -7331, 10, -4 },
              { -12164, 10, -4 },
              { -16864, 10, -4 },
              { 24734, 10, -4 },
              { -17052, 10, -4 },
              { -474, 10, -3 },
              { -21583, 10, -4 },
              { -15034, 10, -4 },
              { 9885, 10, -4 },
              { 30426, 10, -4 },
              { 12779, 10, -4 },
              { 68, 10, -4 },
              { -30547, 10, -4 },
              { -23802, 10, -4 },
              { -18356, 10, -4 },
              { -18034, 10, -4 },
              { -15062, 10, -4 },
              { -5522, 10, -4 },
              { -11621, 10, -4 },
              { -18829, 10, -4 },
              { -641, 10, -3 },
              { 30623, 10, -4 },
              { 17927, 10, -4 },
              { -21843, 10, -4 },
              { 22184, 10, -4 },
              { 6864, 10, -4 },
              { 20478, 10, -4 },
              { -1495, 10, -4 },
              { 2562, 10, -4 },
              { 15393, 10, -4 },
              { -5601, 10, -4 },
              { 6727, 10, -4 },
              { -36026, 10, -4 },
              { -21505, 10, -4 },
              { -3122, 10, -4 },
              { -22613, 10, -4 },
              { -19376, 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 "000000FB00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1286177, 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 { 106737, 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 {
                  "11621639 307 8501560770443010883",
                  "11828422 8 16029005050644663660",
                  "12539747 363 18343589542086229296",
                  "131258 43 17240485853203811871",
                  "13782708 43 18342165644906248586",
                  "14068700 675 17822016410615169269",
                  "14444916 359 17418100905968839254",
                  "15064981 194 18191027807239595004",
                  "15324884 4 17910350088228173841",
                  "15439362 3 10519449393528041001",
                  "15876981 60 18115030705825021077",
                  "20105231 36 17704358767177270182",
                  "21223535 225 9078849488860650171",
                  "21796203 349 18190485894351247307",
                  "21927370 108 18337403690153398033",
                  "3418910 222 18334017186325445292",
                  "3552219 110 17895210882217474981",
                  "397638 26 12751523980920928723",
                  "4144715 1 17980200786735753320",
                  "497634 4 17531242799733553478",
                  "513202 73 18341887438135814694",
                  "57527295 17 11530746147272424351",
                  "6058803 2 17463113662063001816",
                  "6673363 416 18336274488129127372",
                  "6700243 42 17986699003340323724",
                  "9896288 288 18195524783667444907"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 82978, 10, -2 },
                  { 2242, 10, -2 },
                  { 598, 10, -2 },
                  { 245, 10, -2 },
                  { 1953, 10, -2 },
                  { 1414, 10, -2 },
                  { -55, 10, -2 },
                  { -2828, 10, -2 },
                  { 485, 10, -2 },
                  { -494, 10, -2 },
                  { -53, 10, -2 },
                  { -233, 10, -2 },
                  { -107, 10, -2 },
                  { 22, 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 { 180416, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4559, 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,
              29,
              28,
              40,
              46,
              31,
              43,
              11,
              10,
              48,
              5,
              36,
              41,
              2,
              8,
              21,
              12,
              3,
              19,
              35,
              13,
              4,
              32,
              45,
              14,
              25,
              39,
              20,
              16,
              42,
              7,
              26,
              37,
              18,
              15,
              33,
              47,
              22,
              34,
              44,
              23,
              27,
              9,
              30,
              38,
              17,
              24,
              6
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "56",
          "1 -0.65",
          "10 -0.66",
          "11 -0.18",
          "12 -0.2",
          "13 -0.14",
          "14 0.1",
          "15 -0.18",
          "16 -0.14",
          "17 -0.2",
          "18 -0.11",
          "19 0.18",
          "2 -0.65",
          "20 0.1",
          "21 0.14",
          "22 0.06",
          "23 0.18",
          "24 -0.11",
          "25 0.06",
          "26 0.14",
          "27 -0.14",
          "28 0.11",
          "29 0.42",
          "3 -0.57",
          "31 -0.12",
          "32 -0.12",
          "33 0.66",
          "34 0.66",
          "35 0.62",
          "36 0.01",
          "37 -0.15",
          "38 0.14",
          "39 0.77",
          "4 -0.57",
          "40 0.14",
          "41 -0.15",
          "42 -0.3",
          "43 -0.3",
          "44 0.15",
          "49 0.27",
          "5 -0.57",
          "50 0.4",
          "56 0.15",
          "6 -0.57",
          "62 0.15",
          "63 0.37",
          "64 0.15",
          "7 0.03",
          "71 0.15",
          "72 0.5",
          "73 0.5",
          "74 0.15",
          "75 0.15",
          "76 0.15",
          "77 0.15",
          "8 -0.6",
          "9 -0.54"
        }
      },
      {
        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 { 112, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "21",
          "1 1 acceptor",
          "1 10 acceptor",
          "1 10 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 42 hydrophobe",
          "1 43 hydrophobe",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 cation",
          "1 7 donor",
          "1 8 cation",
          "1 8 donor",
          "1 9 donor",
          "3 1 3 33 anion",
          "3 2 4 34 anion",
          "5 10 29 32 36 39 rings",
          "5 7 11 12 15 17 rings",
          "5 8 13 14 16 20 rings",
          "5 9 28 30 31 35 rings"
        }
      }
    },
    count {
      heavy-atom 43,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 3,
      bond-chiral-def 0,
      bond-chiral-undef 3,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 70
    }
  }
}