PC-Compounds ::= {
  {
    id {
      id cid 1345
    },
    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
      },
      element {
        cl,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        21,
        8,
        5,
        8,
        10,
        9,
        14,
        6,
        7,
        26,
        11,
        27,
        28,
        29,
        30,
        31,
        9,
        15,
        32,
        33,
        34,
        35,
        36,
        37,
        13,
        14,
        17,
        15,
        18,
        16,
        38,
        21,
        22,
        19,
        39,
        20,
        40,
        20,
        41,
        42,
        23,
        24,
        43,
        25,
        44,
        25,
        45,
        46
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 3,
        top 6,
        bottom 7,
        below 26,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -16877, 10, -4 },
              { 28618, 10, -4 },
              { 32286, 10, -4 },
              { 1718, 10, -4 },
              { 46336, 10, -4 },
              { 47972, 10, -4 },
              { 54341, 10, -4 },
              { 24423, 10, -4 },
              { 10477, 10, -4 },
              { 26947, 10, -4 },
              { 40136, 10, -4 },
              { -16089, 10, -4 },
              { -6637, 10, -4 },
              { -11309, 10, -4 },
              { 69, 10, -2 },
              { -19944, 10, -4 },
              { -2972, 10, -3 },
              { -11068, 10, -4 },
              { -33945, 10, -4 },
              { -2464, 10, -3 },
              { -23081, 10, -4 },
              { -25183, 10, -4 },
              { -31442, 10, -4 },
              { -33545, 10, -4 },
              { -36674, 10, -4 },
              { 50241, 10, -4 },
              { 58601, 10, -4 },
              { 45025, 10, -4 },
              { 65057, 10, -4 },
              { 51763, 10, -4 },
              { 52729, 10, -4 },
              { 2834, 10, -3 },
              { 1635, 10, -3 },
              { 32546, 10, -4 },
              { 29339, 10, -4 },
              { 42343, 10, -4 },
              { 42851, 10, -4 },
              { 14455, 10, -4 },
              { -37305, 10, -4 },
              { -3978, 10, -4 },
              { -44499, 10, -4 },
              { -27947, 10, -4 },
              { -22856, 10, -4 },
              { -33983, 10, -4 },
              { -3762, 10, -3 },
              { -43185, 10, -4 }
            },
            y {
              { -136, 10, -2 },
              { 2662, 10, -4 },
              { 672, 10, -4 },
              { -3265, 10, -4 },
              { -3219, 10, -4 },
              { -16285, 10, -4 },
              { 8039, 10, -4 },
              { 3349, 10, -4 },
              { 7006, 10, -4 },
              { 1601, 10, -4 },
              { -27839, 10, -4 },
              { 12989, 10, -4 },
              { 23453, 10, -4 },
              { -4, 10, -3 },
              { 20325, 10, -4 },
              { -11682, 10, -4 },
              { 1592, 10, -3 },
              { 36693, 10, -4 },
              { 29127, 10, -4 },
              { 39491, 10, -4 },
              { -18518, 10, -4 },
              { -16023, 10, -4 },
              { -29675, 10, -4 },
              { -27179, 10, -4 },
              { -34005, 10, -4 },
              { -4741, 10, -4 },
              { -19016, 10, -4 },
              { -15145, 10, -4 },
              { 579, 10, -3 },
              { 962, 10, -3 },
              { 17503, 10, -4 },
              { -804, 10, -3 },
              { 4121, 10, -4 },
              { 9297, 10, -4 },
              { -26163, 10, -4 },
              { -3711, 10, -3 },
              { -29321, 10, -4 },
              { 28133, 10, -4 },
              { 8138, 10, -4 },
              { 44944, 10, -4 },
              { 31334, 10, -4 },
              { 49771, 10, -4 },
              { -10832, 10, -4 },
              { -35111, 10, -4 },
              { -30551, 10, -4 },
              { -42692, 10, -4 }
            },
            z {
              { 24724, 10, -4 },
              { -1763, 10, -3 },
              { 537, 10, -3 },
              { -4071, 10, -4 },
              { 437, 10, -3 },
              { -3499, 10, -4 },
              { -2095, 10, -4 },
              { -5994, 10, -4 },
              { -4207, 10, -4 },
              { 18886, 10, -4 },
              { 2597, 10, -4 },
              { -878, 10, -4 },
              { -1073, 10, -4 },
              { -2418, 10, -4 },
              { -2777, 10, -4 },
              { -2409, 10, -4 },
              { 824, 10, -4 },
              { 447, 10, -4 },
              { 2318, 10, -4 },
              { 213, 10, -3 },
              { 9346, 10, -4 },
              { -14592, 10, -4 },
              { 8917, 10, -4 },
              { -15022, 10, -4 },
              { -3266, 10, -4 },
              { 14516, 10, -4 },
              { -3618, 10, -4 },
              { -13983, 10, -4 },
              { -1695, 10, -4 },
              { -12607, 10, -4 },
              { 3187, 10, -4 },
              { 23877, 10, -4 },
              { 19298, 10, -4 },
              { 2429, 10, -3 },
              { 2005, 10, -4 },
              { -2793, 10, -4 },
              { 13097, 10, -4 },
              { -2972, 10, -4 },
              { 1034, 10, -4 },
              { 333, 10, -4 },
              { 3631, 10, -4 },
              { 3296, 10, -4 },
              { -23862, 10, -4 },
              { 17982, 10, -4 },
              { -24507, 10, -4 },
              { -3602, 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 "0000054100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 793117, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 30474, 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 {
                  "10254770 206 17110996051148599994",
                  "10319926 262 18270382912201524506",
                  "10411042 1 18195808694223337719",
                  "10616163 171 18411419480109091462",
                  "11265709 11 18267303321148664837",
                  "11552529 35 18131353020421107672",
                  "11578080 2 17703779366644062993",
                  "12160290 23 18193863490660795853",
                  "12363563 72 18265615570452258814",
                  "12422481 6 18054543286195330499",
                  "12549972 3 17630581480632947298",
                  "12553582 1 18194134133381767831",
                  "12633257 1 15912772828766252142",
                  "12788726 201 18335128796199964899",
                  "13004483 165 18270949271573410599",
                  "13134695 92 17906731754511128717",
                  "13135754 10 17170996632096798123",
                  "13140716 1 18340773744637063561",
                  "13544653 18 18336264668978696550",
                  "13583140 156 17703211971916246290",
                  "138480 1 16177633742435978471",
                  "13911987 19 17178294370091479668",
                  "14178342 30 18336816516584095434",
                  "14790565 3 17834959667855152328",
                  "14844126 61 18411974763060566858",
                  "14866123 147 18266172821237558843",
                  "15042514 8 18410860941129086133",
                  "15250474 111 18262789663162308370",
                  "1813 80 18056493973729553847",
                  "19591789 44 17761773966396788263",
                  "20101258 96 18339931527103772408",
                  "20197701 30 17974567992476535549",
                  "20832881 197 18044656632257411683",
                  "21478907 32 18411416250282985951",
                  "21781051 124 17973475146959555041",
                  "23419403 2 16916202507925649617",
                  "23558518 356 18259992552545726970",
                  "23559900 14 18199183993710911036",
                  "23598288 3 18191048792253656509",
                  "23728640 28 18338519612597627163",
                  "3091708 16 9059537666555655801",
                  "38695281 34 17689993440905126421",
                  "44062 13 18269839705833681766",
                  "5104073 3 18411973647270708736",
                  "5309563 4 18122627411854902194",
                  "532947 4 17261875447099032015",
                  "5364581 5 18270097099324254096",
                  "59025328 239 17555700516649461567",
                  "5924683 9 18412818080115807606",
                  "59755656 520 18194957435974039781",
                  "6004065 56 17762887067359780211",
                  "613672 6 18123168358706528051",
                  "70251023 43 18193554704087120779",
                  "7399639 24 17914312814233698760",
                  "7970288 3 18194964264999030942",
                  "81228 2 18409158918367014853",
                  "9709674 26 18198906916332559214"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 50053, 10, -2 },
                  { 899, 10, -2 },
                  { 474, 10, -2 },
                  { 144, 10, -2 },
                  { 1271, 10, -2 },
                  { 161, 10, -2 },
                  { 54, 10, -2 },
                  { -457, 10, -2 },
                  { -42, 10, -2 },
                  { -629, 10, -2 },
                  { 1, 10, -2 },
                  { -37, 10, -2 },
                  { -88, 10, -2 },
                  { -55, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 1076096, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2777, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              44,
              23,
              53,
              19,
              59,
              57,
              46,
              48,
              15,
              13,
              50,
              16,
              29,
              32,
              21,
              36,
              27,
              17,
              52,
              55,
              63,
              45,
              51,
              26,
              11,
              8,
              14,
              24,
              30,
              64,
              10,
              28,
              58,
              22,
              37,
              20,
              12,
              43,
              39,
              47,
              7,
              38,
              18,
              5,
              35,
              33,
              56,
              25,
              31,
              54,
              9,
              34,
              60,
              62,
              40,
              49,
              61,
              6,
              42,
              2,
              41,
              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 {
          "28",
          "1 -0.18",
          "10 0.3",
          "14 0.31",
          "15 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 0.18",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "3 -0.66",
          "38 0.15",
          "39 0.15",
          "4 -0.62",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "5 0.3",
          "8 0.54",
          "9 0.4"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 5, 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 {
          "6",
          "1 11 hydrophobe",
          "1 2 acceptor",
          "1 4 acceptor",
          "6 12 13 17 18 19 20 rings",
          "6 16 21 22 23 24 25 rings",
          "6 4 9 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}