PC-Compounds ::= {
  {
    id {
      id cid 67751600
    },
    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
      },
      element {
        n,
        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,
        c,
        c,
        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,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        20,
        20,
        21,
        22,
        22,
        22,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        30
      },
      aid2 {
        12,
        21,
        43,
        19,
        21,
        19,
        27,
        6,
        23,
        7,
        23,
        7,
        53,
        31,
        12,
        15,
        17,
        11,
        16,
        32,
        33,
        19,
        34,
        35,
        36,
        37,
        14,
        18,
        20,
        15,
        23,
        38,
        22,
        39,
        40,
        18,
        41,
        42,
        25,
        26,
        24,
        44,
        45,
        46,
        27,
        31,
        28,
        47,
        29,
        48,
        49,
        30,
        50,
        30,
        51,
        52
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        triple,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { -29227, 10, -4 },
              { -30036, 10, -4 },
              { -45539, 10, -4 },
              { 26943, 10, -4 },
              { 26495, 10, -4 },
              { 3353, 10, -3 },
              { 33524, 10, -4 },
              { -54135, 10, -4 },
              { -5471, 10, -4 },
              { -17163, 10, -4 },
              { -30618, 10, -4 },
              { -18844, 10, -4 },
              { 19353, 10, -4 },
              { 14845, 10, -4 },
              { 2434, 10, -4 },
              { -12239, 10, -4 },
              { -963, 10, -4 },
              { 11448, 10, -4 },
              { -3574, 10, -3 },
              { 32209, 10, -4 },
              { -34867, 10, -4 },
              { 931, 10, -4 },
              { 2271, 10, -3 },
              { -44882, 10, -4 },
              { 43623, 10, -4 },
              { 33152, 10, -4 },
              { -49893, 10, -4 },
              { 55979, 10, -4 },
              { 45507, 10, -4 },
              { 56921, 10, -4 },
              { -49986, 10, -4 },
              { -9702, 10, -4 },
              { -18145, 10, -4 },
              { -2964, 10, -3 },
              { -38013, 10, -4 },
              { -18604, 10, -4 },
              { -20787, 10, -4 },
              { -1163, 10, -4 },
              { -10932, 10, -4 },
              { -19724, 10, -4 },
              { -6975, 10, -4 },
              { 14798, 10, -4 },
              { -30781, 10, -4 },
              { -133, 10, -4 },
              { 4283, 10, -4 },
              { 8722, 10, -4 },
              { 43064, 10, -4 },
              { 24354, 10, -4 },
              { -57793, 10, -4 },
              { 64867, 10, -4 },
              { 46241, 10, -4 },
              { 66541, 10, -4 },
              { 38242, 10, -4 }
            },
            y {
              { 17886, 10, -4 },
              { -505, 10, -3 },
              { -12916, 10, -4 },
              { -13576, 10, -4 },
              { -16684, 10, -4 },
              { -24495, 10, -4 },
              { -26734, 10, -4 },
              { 34329, 10, -4 },
              { 15007, 10, -4 },
              { -30731, 10, -4 },
              { -28644, 10, -4 },
              { 15708, 10, -4 },
              { 13757, 10, -4 },
              { 2959, 10, -4 },
              { 3584, 10, -4 },
              { -45108, 10, -4 },
              { 25807, 10, -4 },
              { 2518, 10, -3 },
              { -1459, 10, -3 },
              { 13492, 10, -4 },
              { 7402, 10, -4 },
              { -47356, 10, -4 },
              { -9009, 10, -4 },
              { 10441, 10, -4 },
              { 18073, 10, -4 },
              { 8659, 10, -4 },
              { -223, 10, -4 },
              { 1782, 10, -3 },
              { 8406, 10, -4 },
              { 12987, 10, -4 },
              { 23617, 10, -4 },
              { -23794, 10, -4 },
              { -28375, 10, -4 },
              { -30645, 10, -4 },
              { -35746, 10, -4 },
              { 24117, 10, -4 },
              { 6816, 10, -4 },
              { -4823, 10, -4 },
              { -4739, 10, -3 },
              { -52088, 10, -4 },
              { 34802, 10, -4 },
              { 33706, 10, -4 },
              { 27381, 10, -4 },
              { -4549, 10, -3 },
              { -57689, 10, -4 },
              { -40726, 10, -4 },
              { 21867, 10, -4 },
              { 5052, 10, -4 },
              { 1045, 10, -4 },
              { 21383, 10, -4 },
              { 464, 10, -3 },
              { 12788, 10, -4 },
              { -30702, 10, -4 }
            },
            z {
              { 11358, 10, -4 },
              { 5579, 10, -4 },
              { -11109, 10, -4 },
              { 22345, 10, -4 },
              { -8, 10, -3 },
              { 18211, 10, -4 },
              { 4997, 10, -4 },
              { -9016, 10, -4 },
              { 14055, 10, -4 },
              { -715, 10, -3 },
              { -167, 10, -4 },
              { 20892, 10, -4 },
              { 1388, 10, -4 },
              { 8981, 10, -4 },
              { 15314, 10, -4 },
              { -5503, 10, -4 },
              { 6462, 10, -4 },
              { 128, 10, -4 },
              { -2024, 10, -4 },
              { -5346, 10, -4 },
              { 3663, 10, -4 },
              { -12759, 10, -4 },
              { 10532, 10, -4 },
              { -533, 10, -3 },
              { 1235, 10, -4 },
              { -18396, 10, -4 },
              { -12512, 10, -4 },
              { -5233, 10, -4 },
              { -24865, 10, -4 },
              { -18284, 10, -4 },
              { -7364, 10, -4 },
              { -3069, 10, -4 },
              { -17824, 10, -4 },
              { 10572, 10, -4 },
              { -4062, 10, -4 },
              { 27936, 10, -4 },
              { 27016, 10, -4 },
              { 21215, 10, -4 },
              { 5139, 10, -4 },
              { -9429, 10, -4 },
              { 5439, 10, -4 },
              { -5737, 10, -4 },
              { 8155, 10, -4 },
              { -23492, 10, -4 },
              { -1142, 10, -3 },
              { -8875, 10, -4 },
              { 11411, 10, -4 },
              { -23673, 10, -4 },
              { -19857, 10, -4 },
              { -108, 10, -4 },
              { -35025, 10, -4 },
              { -2332, 10, -3 },
              { 24704, 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 "0409CEB000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 803916, 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 { 50883, 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 18123751946378635721",
                  "11093857 51 18128529367092838182",
                  "11578080 2 15719978864115653890",
                  "11828532 37 17330840630346110231",
                  "12035759 4 18339931506066175322",
                  "12553582 1 18130793399294233195",
                  "12788726 201 17988368061843646225",
                  "14117953 113 17979345370214100015",
                  "14251757 5 18197785602960444431",
                  "14931854 50 18340761637392957223",
                  "17627616 140 18412270501566132719",
                  "19309040 13 17169297921150202917",
                  "19319366 153 18040709294454421130",
                  "20511986 3 18260813904769341144",
                  "22393880 68 18340485667989657233",
                  "23559900 14 18127402346315153363",
                  "2838139 119 16009309928632181460",
                  "3004659 81 18262792948004544808",
                  "5265222 85 18340491170565437213"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 59812, 10, -2 },
                  { 1194, 10, -2 },
                  { 499, 10, -2 },
                  { 192, 10, -2 },
                  { 78, 10, -2 },
                  { 621, 10, -2 },
                  { -8, 10, -2 },
                  { -653, 10, -2 },
                  { 656, 10, -2 },
                  { -348, 10, -2 },
                  { 89, 10, -2 },
                  { 159, 10, -2 },
                  { -9, 10, -2 },
                  { -149, 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 { 1299396, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3193, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              8,
              64,
              84,
              28,
              79,
              82,
              68,
              10,
              37,
              44,
              24,
              45,
              51,
              47,
              85,
              61,
              56,
              34,
              59,
              73,
              81,
              12,
              19,
              4,
              52,
              76,
              31,
              72,
              25,
              50,
              42,
              14,
              54,
              22,
              36,
              41,
              23,
              78,
              66,
              65,
              55,
              63,
              48,
              38,
              49,
              6,
              21,
              17,
              74,
              87,
              60,
              71,
              30,
              57,
              26,
              3,
              75,
              77,
              86,
              33,
              2,
              70,
              69,
              7,
              83,
              27,
              62,
              29,
              80,
              13,
              40,
              53,
              18,
              35,
              9,
              32,
              20,
              67,
              11,
              5,
              15,
              39,
              58,
              43,
              46,
              16
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "37",
          "1 -0.87",
          "11 0.14",
          "12 0.51",
          "14 0.05",
          "15 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.48",
          "2 -0.62",
          "21 0.41",
          "23 0.46",
          "24 0.07",
          "25 -0.15",
          "26 -0.15",
          "27 0.16",
          "28 -0.15",
          "29 -0.15",
          "3 -0.62",
          "30 -0.15",
          "31 0.48",
          "38 0.15",
          "4 -0.71",
          "41 0.15",
          "42 0.15",
          "43 0.4",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.23",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.27",
          "6 0.57",
          "7 -0.42",
          "8 -0.56",
          "9 -0.14"
        }
      },
      {
        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 {
          "10",
          "1 1 donor",
          "1 22 hydrophobe",
          "1 8 acceptor",
          "3 1 2 21 cation",
          "3 2 3 19 cation",
          "3 4 5 23 cation",
          "5 4 5 6 7 23 rings",
          "6 2 3 19 21 24 27 rings",
          "6 20 25 26 28 29 30 rings",
          "6 9 13 14 15 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 12
    }
  }
}