PC-Compounds ::= {
  {
    id {
      id cid 69636333
    },
    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
      },
      element {
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        20,
        22,
        22,
        22
      },
      aid2 {
        2,
        12,
        16,
        13,
        17,
        14,
        16,
        15,
        17,
        12,
        20,
        13,
        21,
        18,
        20,
        19,
        21,
        18,
        28,
        29,
        19,
        30,
        31,
        21,
        32,
        33,
        14,
        15,
        18,
        19,
        23,
        24,
        22,
        25,
        26,
        27
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 6037, 10, -4 },
              { -6067, 10, -4 },
              { 23238, 10, -4 },
              { -23278, 10, -4 },
              { 16659, 10, -4 },
              { -16652, 10, -4 },
              { 40078, 10, -4 },
              { -40063, 10, -4 },
              { 50484, 10, -4 },
              { -50492, 10, -4 },
              { -30211, 10, -4 },
              { 16543, 10, -4 },
              { -16555, 10, -4 },
              { 2711, 10, -3 },
              { -27129, 10, -4 },
              { 10549, 10, -4 },
              { -10595, 10, -4 },
              { 39232, 10, -4 },
              { -39236, 10, -4 },
              { 28904, 10, -4 },
              { -28885, 10, -4 },
              { 30329, 10, -4 },
              { 4199, 10, -4 },
              { -426, 10, -3 },
              { 2802, 10, -3 },
              { 40536, 10, -4 },
              { 2351, 10, -3 },
              { 4988, 10, -3 },
              { 5918, 10, -3 },
              { -59176, 10, -4 },
              { -49904, 10, -4 },
              { -22232, 10, -4 },
              { -39119, 10, -4 }
            },
            y {
              { 10171, 10, -4 },
              { 9089, 10, -4 },
              { 18491, 10, -4 },
              { 11699, 10, -4 },
              { -9304, 10, -4 },
              { -4358, 10, -4 },
              { -1097, 10, -3 },
              { -8752, 10, -4 },
              { 4991, 10, -4 },
              { -489, 10, -4 },
              { -1702, 10, -3 },
              { 1753, 10, -4 },
              { 2425, 10, -4 },
              { 7088, 10, -4 },
              { 4165, 10, -4 },
              { 20061, 10, -4 },
              { 14488, 10, -4 },
              { 29, 10, -3 },
              { -1741, 10, -4 },
              { -15007, 10, -4 },
              { -9613, 10, -4 },
              { -27458, 10, -4 },
              { 28118, 10, -4 },
              { 20331, 10, -4 },
              { -36178, 10, -4 },
              { -28465, 10, -4 },
              { -27326, 10, -4 },
              { 13392, 10, -4 },
              { -125, 10, -4 },
              { -4874, 10, -4 },
              { 4736, 10, -4 },
              { -18036, 10, -4 },
              { -21207, 10, -4 }
            },
            z {
              { -275, 10, -4 },
              { 4516, 10, -4 },
              { -11759, 10, -4 },
              { 18441, 10, -4 },
              { 9619, 10, -4 },
              { -12722, 10, -4 },
              { 2953, 10, -4 },
              { -7404, 10, -4 },
              { -11525, 10, -4 },
              { 12483, 10, -4 },
              { -26982, 10, -4 },
              { 2026, 10, -4 },
              { -1149, 10, -4 },
              { -5181, 10, -4 },
              { 7638, 10, -4 },
              { -8609, 10, -4 },
              { 16261, 10, -4 },
              { -4533, 10, -4 },
              { 4159, 10, -4 },
              { 9469, 10, -4 },
              { -15014, 10, -4 },
              { 17588, 10, -4 },
              { -12055, 10, -4 },
              { 22807, 10, -4 },
              { 11398, 10, -4 },
              { 21409, 10, -4 },
              { 2615, 10, -3 },
              { -17118, 10, -4 },
              { -10894, 10, -4 },
              { 9734, 10, -4 },
              { 21118, 10, -4 },
              { -33101, 10, -4 },
              { -29269, 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 "042690ED00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 478859, 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 { 71792, 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 {
                  "10062212 137 18201996651449376743",
                  "114674 6 15964246727809263815",
                  "11578080 2 18126253463780334521",
                  "12236239 1 18342468040204297616",
                  "12553582 1 18335414651974758190",
                  "12788726 201 18201449025633358433",
                  "12824470 246 18199169858472698575",
                  "12969540 114 17677626418179778196",
                  "13140716 1 16987999539467304929",
                  "13911987 19 17387438889739705316",
                  "14787075 74 17986098828963252776",
                  "14848160 33 17749943354674364170",
                  "15375462 189 18412824685532688664",
                  "15537594 2 18412268336875786582",
                  "15653759 3 15769774645793159368",
                  "16752209 62 17846214419822934289",
                  "16988056 13 11758101885220889895",
                  "17804303 29 16917352554091007601",
                  "1813 80 18264783064625864958",
                  "18186145 218 16081359718423913725",
                  "19433438 38 16588021320680234490",
                  "200 152 18333455339122863321",
                  "20600515 1 16845296063812611785",
                  "20645477 70 17530965757305679674",
                  "212916 134 16701747034536720699",
                  "22112679 90 18202290207578481081",
                  "2255824 54 18335145349136026020",
                  "232386 152 17775560979026265373",
                  "23366157 5 17699835521905199233",
                  "23402539 116 16630529505889893321",
                  "235170 7 16443063885138756934",
                  "23526113 38 16660363654007428224",
                  "23557571 272 16128108758035113720",
                  "23598288 3 18271245993857965545",
                  "238 59 17459167707630031654",
                  "3323516 105 17240481412054620611",
                  "351380 3 18342460343617673894",
                  "46194498 28 16443356415297744047",
                  "474 4 18123189267208880656",
                  "5281201 14 16298106462539378678",
                  "5902787 121 17346029086608251417",
                  "602551 16 17060336335964449350",
                  "77492 1 18342464741674676032",
                  "9981440 41 17049920907592621312"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 39796, 10, -2 },
                  { 895, 10, -2 },
                  { 2, 10, 0 },
                  { 183, 10, -2 },
                  { 45, 10, -2 },
                  { 84, 10, -2 },
                  { -74, 10, -2 },
                  { 24, 10, -1 },
                  { -136, 10, -2 },
                  { -29, 10, -1 },
                  { 29, 10, -2 },
                  { 256, 10, -2 },
                  { 18, 10, -2 },
                  { -136, 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 { 902619, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2019, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              2,
              4,
              5,
              6,
              3,
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "30",
          "1 0.3",
          "10 -0.9",
          "11 -0.9",
          "12 0.11",
          "13 0.11",
          "14 0.23",
          "15 0.23",
          "16 0.04",
          "17 0.04",
          "18 0.41",
          "19 0.41",
          "2 0.3",
          "20 0.48",
          "21 0.72",
          "22 0.14",
          "23 0.15",
          "24 0.15",
          "28 0.4",
          "29 0.4",
          "3 -0.57",
          "30 0.4",
          "31 0.4",
          "32 0.4",
          "33 0.4",
          "4 -0.57",
          "5 -0.57",
          "6 -0.57",
          "7 -0.62",
          "8 -0.62",
          "9 -0.9"
        }
      },
      {
        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 { 1, 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 {
          "14",
          "1 10 cation",
          "1 10 donor",
          "1 11 donor",
          "1 9 cation",
          "1 9 donor",
          "3 1 3 16 cation",
          "3 1 5 12 cation",
          "3 2 4 17 cation",
          "3 5 7 20 cation",
          "4 6 8 11 21 cation",
          "5 1 3 12 14 16 rings",
          "5 2 4 13 15 17 rings",
          "6 5 7 12 14 18 20 rings",
          "6 6 8 13 15 19 21 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      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 72
    }
  }
}