PC-Compounds ::= {
  {
    id {
      id cid 24747700
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        18,
        18,
        19,
        19,
        21,
        21,
        21
      },
      aid2 {
        11,
        32,
        17,
        21,
        20,
        5,
        7,
        23,
        10,
        24,
        7,
        8,
        10,
        9,
        12,
        13,
        11,
        14,
        22,
        18,
        15,
        25,
        16,
        26,
        19,
        27,
        17,
        28,
        17,
        29,
        20,
        30,
        20,
        31,
        33,
        34,
        35
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 7,
        ltop 4,
        lbottom 6,
        right 9,
        rtop 11,
        rbottom 14,
        parity same,
        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
        },
        conformers {
          {
            x {
              { -2385, 10, -4 },
              { -45623, 10, -4 },
              { 37295, 10, -4 },
              { 21086, 10, -4 },
              { 12383, 10, -4 },
              { -7, 10, -4 },
              { 14358, 10, -4 },
              { -11884, 10, -4 },
              { 19502, 10, -4 },
              { -368, 10, -4 },
              { 11399, 10, -4 },
              { -17027, 10, -4 },
              { -18075, 10, -4 },
              { 34025, 10, -4 },
              { -28363, 10, -4 },
              { -29412, 10, -4 },
              { -34556, 10, -4 },
              { 17136, 10, -4 },
              { 40027, 10, -4 },
              { 31941, 10, -4 },
              { -51452, 10, -4 },
              { -8802, 10, -4 },
              { 31015, 10, -4 },
              { 14643, 10, -4 },
              { -12324, 10, -4 },
              { -14188, 10, -4 },
              { 40404, 10, -4 },
              { -32324, 10, -4 },
              { -3372, 10, -3 },
              { 11349, 10, -4 },
              { 50821, 10, -4 },
              { -5992, 10, -4 },
              { -60138, 10, -4 },
              { -55146, 10, -4 },
              { -44582, 10, -4 }
            },
            y {
              { 8978, 10, -4 },
              { 14203, 10, -4 },
              { 34382, 10, -4 },
              { -26661, 10, -4 },
              { -36872, 10, -4 },
              { -18322, 10, -4 },
              { -14624, 10, -4 },
              { -9836, 10, -4 },
              { -2292, 10, -4 },
              { -31849, 10, -4 },
              { 9868, 10, -4 },
              { -6349, 10, -4 },
              { -5238, 10, -4 },
              { -1077, 10, -4 },
              { 1731, 10, -4 },
              { 2841, 10, -4 },
              { 6326, 10, -4 },
              { 21998, 10, -4 },
              { 10893, 10, -4 },
              { 2335, 10, -3 },
              { 18549, 10, -4 },
              { -38561, 10, -4 },
              { -27733, 10, -4 },
              { -46329, 10, -4 },
              { -9862, 10, -4 },
              { -7885, 10, -4 },
              { -9837, 10, -4 },
              { 4413, 10, -4 },
              { 606, 10, -3 },
              { 31162, 10, -4 },
              { 11835, 10, -4 },
              { 18019, 10, -4 },
              { 24708, 10, -4 },
              { 10101, 10, -4 },
              { 24907, 10, -4 }
            },
            z {
              { 1048, 10, -4 },
              { 3293, 10, -4 },
              { -68, 10, -4 },
              { -1159, 10, -4 },
              { -1709, 10, -4 },
              { -191, 10, -4 },
              { -487, 10, -4 },
              { 716, 10, -4 },
              { -77, 10, -4 },
              { -804, 10, -4 },
              { 352, 10, -4 },
              { 13204, 10, -4 },
              { -10907, 10, -4 },
              { -495, 10, -4 },
              { 14071, 10, -4 },
              { -10043, 10, -4 },
              { 2446, 10, -4 },
              { 361, 10, -4 },
              { -498, 10, -4 },
              { -69, 10, -4 },
              { -8985, 10, -4 },
              { -539, 10, -4 },
              { -2574, 10, -4 },
              { 1046, 10, -4 },
              { 22359, 10, -4 },
              { -20715, 10, -4 },
              { -782, 10, -4 },
              { 23826, 10, -4 },
              { -19462, 10, -4 },
              { 759, 10, -4 },
              { -796, 10, -4 },
              { 1385, 10, -4 },
              { -6437, 10, -4 },
              { -14897, 10, -4 },
              { -14671, 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 "01799EB400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1411539, 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 { 42268, 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 {
                  "10411042 1 17618221706811002183",
                  "10693767 8 17915458298801716534",
                  "10948715 1 18337390538493700811",
                  "10967382 1 18339081488914758298",
                  "11370993 70 18339078297400779081",
                  "11471102 20 18338233739600759583",
                  "11640471 11 17917997161375419577",
                  "11725454 13 17097738401726887343",
                  "12173636 292 18194964281850735348",
                  "12236239 1 17560229198959640735",
                  "12500047 106 18124594434341736456",
                  "12592029 89 18411420609400510955",
                  "12730499 353 18408610245227257241",
                  "12769317 202 18339067203790598589",
                  "12788726 201 17764571510467573470",
                  "13009979 54 17344068451318126227",
                  "13134695 92 17976257937405767055",
                  "13140716 1 18336545014479280690",
                  "138480 1 17978510836751938430",
                  "14123255 52 18411138081887813096",
                  "14178342 30 17762044842032925488",
                  "14787075 74 17986398999832258899",
                  "14790565 3 18337967744019331164",
                  "15309172 13 18337958994668886264",
                  "15342168 16 18408606984957066453",
                  "16087824 20 17762901374582223639",
                  "16945 1 18411422765294810154",
                  "17134986 127 18411420630922735526",
                  "1813 80 17411347516066192414",
                  "18186145 218 18271258225961753972",
                  "18219364 16 18337684103761028578",
                  "20157964 124 18338511938198243373",
                  "20510252 161 17766001975342866274",
                  "21475661 188 17968934185301283773",
                  "21524375 3 18200879598605464486",
                  "21639500 275 18338792321630573591",
                  "2255824 54 18270117898901386407",
                  "22907989 373 17472978879471193652",
                  "2334 1 18051132789735082418",
                  "23557571 272 17386305233053171921",
                  "23558518 356 18045219598889652354",
                  "23559900 14 18265614278157849731",
                  "238 59 17757506916272168788",
                  "25 1 18409164402665263766",
                  "27216 239 17971756820200636065",
                  "2748010 2 18265629851587770022",
                  "283562 15 17689710183659861050",
                  "3091708 16 9116410996223648138",
                  "335352 9 18410855452355846694",
                  "350125 39 18122352538347823050",
                  "474 4 18412260623362066081",
                  "495365 180 18340757191701034761",
                  "633830 44 18201730556154532180",
                  "7226269 152 18059859528005768600",
                  "7364860 26 18339362933621073526",
                  "77492 1 17560233601353892675",
                  "81228 2 17327458528499335514",
                  "8272917 22 18341052896141312541",
                  "84936 182 18201995529940783785",
                  "9981440 41 18266168603415546801"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 4046, 10, -1 },
                  { 771, 10, -2 },
                  { 364, 10, -2 },
                  { 95, 10, -2 },
                  { 476, 10, -2 },
                  { 163, 10, -2 },
                  { 12, 10, -2 },
                  { -735, 10, -2 },
                  { -67, 10, -2 },
                  { -305, 10, -2 },
                  { -31, 10, -2 },
                  { 92, 10, -2 },
                  { -2, 10, -2 },
                  { 42, 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 { 90264, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2156, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              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 {
          "31",
          "1 -0.53",
          "10 -0.05",
          "11 0.08",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 0.08",
          "18 -0.14",
          "19 -0.14",
          "2 -0.36",
          "20 0.54",
          "21 0.28",
          "22 0.15",
          "23 0.4",
          "24 0.4",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.45",
          "4 -0.5",
          "5 -0.5",
          "6 -0.03",
          "7 0.1",
          "8 0.03"
        }
      },
      {
        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 { 24, 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 {
          "8",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 donor",
          "5 4 5 6 7 10 rings",
          "6 8 12 13 15 16 17 rings",
          "6 9 11 14 18 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 21
    }
  }
}