PC-Compounds ::= {
  {
    id {
      id cid 62277
    },
    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 {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        15,
        15,
        16,
        16,
        17,
        17,
        19,
        19
      },
      aid2 {
        13,
        14,
        15,
        28,
        16,
        29,
        17,
        30,
        18,
        19,
        33,
        12,
        14,
        15,
        12,
        16,
        18,
        13,
        14,
        17,
        18,
        19,
        27,
        13,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        31,
        32
      },
      order {
        double,
        double,
        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,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 8,
        top 9,
        bottom 13,
        below 20,
        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
        },
        conformers {
          {
            x {
              { 8638, 10, -4 },
              { 34195, 10, -4 },
              { 425, 10, -3 },
              { -11622, 10, -4 },
              { 35119, 10, -4 },
              { -23067, 10, -4 },
              { -54192, 10, -4 },
              { 12118, 10, -4 },
              { -8444, 10, -4 },
              { 24488, 10, -4 },
              { -3202, 10, -3 },
              { 325, 10, -3 },
              { 12183, 10, -4 },
              { 24767, 10, -4 },
              { 809, 10, -3 },
              { -6358, 10, -4 },
              { 35712, 10, -4 },
              { -21369, 10, -4 },
              { -45737, 10, -4 },
              { 992, 10, -4 },
              { 16387, 10, -4 },
              { -393, 10, -4 },
              { -11772, 10, -4 },
              { 4155, 10, -4 },
              { 35172, 10, -4 },
              { 45082, 10, -4 },
              { -30345, 10, -4 },
              { 1479, 10, -4 },
              { -7721, 10, -4 },
              { 42741, 10, -4 },
              { -46976, 10, -4 },
              { -48097, 10, -4 },
              { -63327, 10, -4 }
            },
            y {
              { -1647, 10, -3 },
              { 1128, 10, -3 },
              { 34099, 10, -4 },
              { -21021, 10, -4 },
              { -23571, 10, -4 },
              { 9059, 10, -4 },
              { -7787, 10, -4 },
              { 12685, 10, -4 },
              { -82, 10, -4 },
              { -4921, 10, -4 },
              { -2865, 10, -4 },
              { 4872, 10, -4 },
              { -6895, 10, -4 },
              { 6831, 10, -4 },
              { 25398, 10, -4 },
              { -797, 10, -3 },
              { -14002, 10, -4 },
              { 2524, 10, -4 },
              { -1165, 10, -4 },
              { 10475, 10, -4 },
              { 29842, 10, -4 },
              { 23753, 10, -4 },
              { -3123, 10, -4 },
              { -8747, 10, -4 },
              { -19179, 10, -4 },
              { -8423, 10, -4 },
              { -8431, 10, -4 },
              { 42467, 10, -4 },
              { -24535, 10, -4 },
              { -29502, 10, -4 },
              { -5482, 10, -4 },
              { 9515, 10, -4 },
              { -6482, 10, -4 }
            },
            z {
              { 16272, 10, -4 },
              { -10146, 10, -4 },
              { 2496, 10, -4 },
              { -11105, 10, -4 },
              { -5509, 10, -4 },
              { 15021, 10, -4 },
              { -7486, 10, -4 },
              { -2312, 10, -4 },
              { -605, 10, -4 },
              { 3604, 10, -4 },
              { -2471, 10, -4 },
              { 5991, 10, -4 },
              { 9518, 10, -4 },
              { -3717, 10, -4 },
              { -7973, 10, -4 },
              { -12878, 10, -4 },
              { 4892, 10, -4 },
              { 4685, 10, -4 },
              { 1723, 10, -4 },
              { 15117, 10, -4 },
              { -13541, 10, -4 },
              { -14678, 10, -4 },
              { -21064, 10, -4 },
              { -15731, 10, -4 },
              { 14513, 10, -4 },
              { 4055, 10, -4 },
              { -1077, 10, -3 },
              { -1609, 10, -4 },
              { -2924, 10, -4 },
              { -4382, 10, -4 },
              { 11698, 10, -4 },
              { 1953, 10, -4 },
              { -4425, 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 "0000F34500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 307772, 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 { 66027, 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 {
                  "11471102 20 18040996258419817209",
                  "11578080 2 18055886875823829688",
                  "12236239 1 18343302565276718072",
                  "12423570 1 15302248399101749232",
                  "13538477 17 18200026386467605111",
                  "13581323 91 17632570530994653066",
                  "14251717 144 18186517713425389715",
                  "14993402 34 18342746233984132853",
                  "16945 1 18341059617591330208",
                  "19422 9 18341057323878217306",
                  "20645476 183 18270683211387260823",
                  "20645477 70 18260828198315000259",
                  "22892500 29 17967808397015611141",
                  "23419403 2 13782740526543239296",
                  "23598291 2 18340217288520797433",
                  "25 1 18043251438721151556",
                  "2748010 2 18115300069384015220",
                  "3060560 45 18187078490067395263",
                  "34934 24 18340485676916903196",
                  "465052 167 18411705409109468727",
                  "474 4 18122623031230853648",
                  "6992083 37 18272093768440406610",
                  "7364860 26 18340483494830917256",
                  "77492 1 18343310253273628233",
                  "7832392 63 18269834388062308460",
                  "8272917 22 18187365385794006507",
                  "9981440 41 17331670761645576120"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 33, 10, 1 },
                  { 708, 10, -2 },
                  { 25, 10, -1 },
                  { 119, 10, -2 },
                  { 771, 10, -2 },
                  { 153, 10, -2 },
                  { -1, 10, -1 },
                  { -291, 10, -2 },
                  { 95, 10, -2 },
                  { -186, 10, -2 },
                  { 31, 10, -2 },
                  { 9, 10, -2 },
                  { -26, 10, -2 },
                  { -83, 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 { 667924, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1921, 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,
              18,
              37,
              24,
              43,
              35,
              19,
              22,
              39,
              12,
              15,
              31,
              9,
              33,
              36,
              20,
              42,
              38,
              40,
              7,
              11,
              32,
              14,
              41,
              30,
              17,
              16,
              28,
              8,
              44,
              10,
              21,
              25,
              5,
              34,
              29,
              27,
              23,
              6,
              13,
              26,
              4,
              3,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "24",
          "1 -0.57",
          "10 -0.42",
          "11 -0.73",
          "12 0.66",
          "13 0.57",
          "14 0.69",
          "15 0.58",
          "16 0.58",
          "17 0.58",
          "18 0.69",
          "19 0.58",
          "2 -0.57",
          "27 0.37",
          "28 0.4",
          "29 0.4",
          "3 -0.68",
          "30 0.4",
          "33 0.4",
          "4 -0.68",
          "5 -0.68",
          "6 -0.57",
          "7 -0.68",
          "8 -0.66",
          "9 -0.66"
        }
      },
      {
        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 { 76, 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 {
          "13",
          "1 1 acceptor",
          "1 11 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 7 donor",
          "5 8 10 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      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 2
    }
  }
}