PC-Compounds ::= {
  {
    id {
      id cid 54170802
    },
    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
      },
      element {
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17
      },
      aid2 {
        17,
        43,
        3,
        4,
        8,
        9,
        5,
        18,
        19,
        7,
        10,
        6,
        20,
        21,
        7,
        22,
        23,
        11,
        24,
        25,
        26,
        27,
        28,
        29,
        12,
        30,
        31,
        32,
        33,
        34,
        13,
        35,
        14,
        15,
        36,
        37,
        38,
        16,
        39,
        17,
        40,
        41,
        42
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 12,
        ltop 10,
        lbottom 35,
        right 13,
        rtop 14,
        rbottom 15,
        parity any,
        type planar
      },
      planar {
        left 15,
        ltop 13,
        lbottom 39,
        right 16,
        rtop 17,
        rbottom 40,
        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
        },
        conformers {
          {
            x {
              { 64227, 10, -4 },
              { -23303, 10, -4 },
              { -33793, 10, -4 },
              { -17413, 10, -4 },
              { -43497, 10, -4 },
              { -3597, 10, -3 },
              { -23111, 10, -4 },
              { -12334, 10, -4 },
              { -29998, 10, -4 },
              { -4964, 10, -4 },
              { -17355, 10, -4 },
              { 7403, 10, -4 },
              { 19716, 10, -4 },
              { 23052, 10, -4 },
              { 30468, 10, -4 },
              { 43239, 10, -4 },
              { 53633, 10, -4 },
              { -39403, 10, -4 },
              { -28732, 10, -4 },
              { -49164, 10, -4 },
              { -5085, 10, -3 },
              { -42689, 10, -4 },
              { -3355, 10, -3 },
              { -16759, 10, -4 },
              { -5182, 10, -4 },
              { -6749, 10, -4 },
              { -35179, 10, -4 },
              { -37347, 10, -4 },
              { -22691, 10, -4 },
              { -517, 10, -3 },
              { -4908, 10, -4 },
              { -23997, 10, -4 },
              { -7423, 10, -4 },
              { -16464, 10, -4 },
              { 6234, 10, -4 },
              { 31193, 10, -4 },
              { 14675, 10, -4 },
              { 2609, 10, -3 },
              { 27697, 10, -4 },
              { 46598, 10, -4 },
              { 57638, 10, -4 },
              { 49679, 10, -4 },
              { 70929, 10, -4 }
            },
            y {
              { 802, 10, -3 },
              { -10907, 10, -4 },
              { -7341, 10, -4 },
              { 1752, 10, -4 },
              { 3359, 10, -4 },
              { 1612, 10, -3 },
              { 1396, 10, -3 },
              { -19252, 10, -4 },
              { -19676, 10, -4 },
              { -292, 10, -4 },
              { 26805, 10, -4 },
              { 2469, 10, -4 },
              { -2784, 10, -4 },
              { -12887, 10, -4 },
              { 1391, 10, -4 },
              { -2757, 10, -4 },
              { 202, 10, -3 },
              { -16282, 10, -4 },
              { -3715, 10, -4 },
              { -164, 10, -4 },
              { 5478, 10, -4 },
              { 22595, 10, -4 },
              { 21496, 10, -4 },
              { -27682, 10, -4 },
              { -23547, 10, -4 },
              { -13248, 10, -4 },
              { -28218, 10, -4 },
              { -14038, 10, -4 },
              { -23762, 10, -4 },
              { 6332, 10, -4 },
              { -10379, 10, -4 },
              { 30912, 10, -4 },
              { 25814, 10, -4 },
              { 3418, 10, -3 },
              { 9923, 10, -4 },
              { -9238, 10, -4 },
              { -1502, 10, -3 },
              { -22393, 10, -4 },
              { 8638, 10, -4 },
              { -10008, 10, -4 },
              { -6467, 10, -4 },
              { 9385, 10, -4 },
              { 1083, 10, -3 }
            },
            z {
              { -4925, 10, -4 },
              { -2591, 10, -4 },
              { -13456, 10, -4 },
              { 3974, 10, -4 },
              { -8738, 10, -4 },
              { -5237, 10, -4 },
              { 2442, 10, -4 },
              { -9565, 10, -4 },
              { 8222, 10, -4 },
              { 12326, 10, -4 },
              { 7872, 10, -4 },
              { 4411, 10, -4 },
              { 6159, 10, -4 },
              { 16825, 10, -4 },
              { -286, 10, -3 },
              { -2613, 10, -4 },
              { -12249, 10, -4 },
              { -16459, 10, -4 },
              { -22512, 10, -4 },
              { -43, 10, -4 },
              { -16587, 10, -4 },
              { 53, 10, -3 },
              { -14497, 10, -4 },
              { -1501, 10, -3 },
              { -2473, 10, -4 },
              { -16837, 10, -4 },
              { 3711, 10, -4 },
              { 1407, 10, -3 },
              { 15286, 10, -4 },
              { 21062, 10, -4 },
              { 16533, 10, -4 },
              { 1555, 10, -3 },
              { 12285, 10, -4 },
              { -182, 10, -4 },
              { -3472, 10, -4 },
              { 23189, 10, -4 },
              { 23511, 10, -4 },
              { 12309, 10, -4 },
              { -10508, 10, -4 },
              { 4747, 10, -4 },
              { -17879, 10, -4 },
              { -19316, 10, -4 },
              { -11387, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "033A94B200000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 288313, 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 { 25371, 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 {
                  "10680689 15 18202569492506511898",
                  "10759866 29 18262794069160210266",
                  "12186901 62 18343586235008240071",
                  "12236239 1 18186516575100690053",
                  "12788726 201 18271803454774896777",
                  "12916754 54 13254502176268836203",
                  "13214271 11 13479132385155475295",
                  "13288520 33 13183024012269295036",
                  "13631057 29 17387136570680558923",
                  "14123260 362 17894638032390180060",
                  "14420673 8 8934185653367581872",
                  "15163728 17 17681261175771830349",
                  "16752209 62 18201424853473006867",
                  "16945 1 17843938413831927769",
                  "17870717 6 17632303362685738180",
                  "1813 80 13182751368236137936",
                  "19784866 240 14548731828877900173",
                  "20300324 65 18412546500633126560",
                  "20325693 3 18273500061129331829",
                  "20645476 183 18259980483566578607",
                  "20645477 70 15554441886853572020",
                  "20871999 31 18060420192392528992",
                  "21637258 2 13973382674757098013",
                  "2297311 6 18273219715781754621",
                  "23402539 116 18187085066458735220",
                  "23402655 69 18113899338719435916",
                  "23557571 272 18411709810754134174",
                  "23559900 14 17774992518814634312",
                  "23598291 2 18117270355318104682",
                  "27216 239 14273460279554006725",
                  "2748010 2 18055045891710321977",
                  "351380 3 12607406572948081532",
                  "4175511 318 18334288743578091125",
                  "441001 317 18409167718892031040",
                  "474 4 17313109665770839260",
                  "633830 44 17749683909117449790"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 34398, 10, -2 },
                  { 1058, 10, -2 },
                  { 202, 10, -2 },
                  { 133, 10, -2 },
                  { 1747, 10, -2 },
                  { 46, 10, -2 },
                  { 12, 10, -2 },
                  { 185, 10, -2 },
                  { -465, 10, -2 },
                  { -226, 10, -2 },
                  { 33, 10, -2 },
                  { 18, 10, -2 },
                  { -31, 10, -2 },
                  { -63, 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 { 679359, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2051, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              35,
              17,
              30,
              20,
              43,
              15,
              38,
              45,
              14,
              40,
              32,
              36,
              34,
              44,
              13,
              26,
              8,
              3,
              21,
              27,
              10,
              37,
              24,
              29,
              33,
              9,
              23,
              41,
              19,
              25,
              6,
              16,
              39,
              18,
              4,
              22,
              1,
              11,
              31,
              42,
              7,
              5,
              28,
              12
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "17",
          "1 -0.68",
          "10 0.28",
          "11 0.14",
          "12 -0.29",
          "13 -0.14",
          "14 0.14",
          "15 -0.15",
          "16 -0.29",
          "17 0.42",
          "2 0.14",
          "35 0.15",
          "39 0.15",
          "4 -0.28",
          "40 0.15",
          "43 0.4",
          "6 0.14",
          "7 -0.28"
        }
      },
      {
        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 { 48, 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 {
          "5",
          "1 1 acceptor",
          "1 1 donor",
          "1 14 hydrophobe",
          "3 2 8 9 hydrophobe",
          "6 2 3 4 5 6 7 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 0,
      bond-chiral-undef 2,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}