PC-Compounds ::= {
  {
    id {
      id cid 19807245
    },
    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
      },
      element {
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17
      },
      aid2 {
        8,
        5,
        8,
        19,
        9,
        16,
        5,
        7,
        10,
        11,
        7,
        8,
        9,
        18,
        14,
        12,
        20,
        13,
        21,
        13,
        22,
        23,
        15,
        24,
        17,
        25,
        17,
        26,
        27
      },
      order {
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { -7637, 10, -4 },
              { 13845, 10, -4 },
              { -2645, 10, -3 },
              { 18082, 10, -4 },
              { 22929, 10, -4 },
              { -502, 10, -3 },
              { 3636, 10, -4 },
              { 125, 10, -4 },
              { -1951, 10, -3 },
              { 27126, 10, -4 },
              { 36661, 10, -4 },
              { 40865, 10, -4 },
              { 4562, 10, -3 },
              { -25212, 10, -4 },
              { -38916, 10, -4 },
              { -39747, 10, -4 },
              { -46396, 10, -4 },
              { 21, 10, -3 },
              { 17613, 10, -4 },
              { 23615, 10, -4 },
              { 40466, 10, -4 },
              { 47871, 10, -4 },
              { 56315, 10, -4 },
              { -19365, 10, -4 },
              { -43764, 10, -4 },
              { -45124, 10, -4 },
              { -57092, 10, -4 }
            },
            y {
              { -24611, 10, -4 },
              { -16796, 10, -4 },
              { -4798, 10, -4 },
              { 6812, 10, -4 },
              { -6194, 10, -4 },
              { -1163, 10, -4 },
              { 9022, 10, -4 },
              { -15176, 10, -4 },
              { 1519, 10, -4 },
              { 17376, 10, -4 },
              { -872, 10, -3 },
              { 14885, 10, -4 },
              { 1866, 10, -4 },
              { 10082, 10, -4 },
              { 12304, 10, -4 },
              { -2393, 10, -4 },
              { 5986, 10, -4 },
              { 19234, 10, -4 },
              { -26159, 10, -4 },
              { 27587, 10, -4 },
              { -18822, 10, -4 },
              { 23109, 10, -4 },
              { -24, 10, -4 },
              { 14957, 10, -4 },
              { 18935, 10, -4 },
              { -7562, 10, -4 },
              { 7567, 10, -4 }
            },
            z {
              { -3677, 10, -4 },
              { -2198, 10, -4 },
              { 9688, 10, -4 },
              { 872, 10, -4 },
              { -721, 10, -4 },
              { -43, 10, -3 },
              { 1015, 10, -4 },
              { -2212, 10, -4 },
              { -44, 10, -4 },
              { 2324, 10, -4 },
              { -874, 10, -4 },
              { 2172, 10, -4 },
              { 579, 10, -4 },
              { -9327, 10, -4 },
              { -8574, 10, -4 },
              { 10107, 10, -4 },
              { 13, 10, -2 },
              { 2446, 10, -4 },
              { -3373, 10, -4 },
              { 3585, 10, -4 },
              { -2114, 10, -4 },
              { 3303, 10, -4 },
              { 467, 10, -4 },
              { -17062, 10, -4 },
              { -15676, 10, -4 },
              { 17987, 10, -4 },
              { 2073, 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 "012E3C0D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 514871, 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 { 30473, 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 {
                  "10608611 8 18261951847796123501",
                  "10922049 32 18334858315991391491",
                  "11471102 20 18341892974532996236",
                  "11543360 7 14836117805848015872",
                  "11615757 297 18131352998983343593",
                  "12119455 92 18409444786889164251",
                  "12236239 1 17203609259863649881",
                  "12403259 415 18335139778125671229",
                  "12592029 89 18335137557759389898",
                  "13140716 1 18341043142492246546",
                  "13214271 11 18259703406904995341",
                  "13583140 156 16951103162706165164",
                  "13675066 3 18260268576929253672",
                  "14289901 80 16805328781487491352",
                  "14911166 2 18342743992543811526",
                  "15196674 1 18411981394553199726",
                  "15219456 202 18333733490153309933",
                  "15309172 13 18413111658289168459",
                  "15375358 24 18260828176945385985",
                  "15653759 3 17749111084258631601",
                  "16945 1 18343022164516708374",
                  "18175812 5 18186522098681847029",
                  "18186145 218 18202005429966754268",
                  "19784866 240 14189033115854219900",
                  "200 152 18131063832142192317",
                  "20279233 1 18187651288712947321",
                  "204376 136 18413390951222156143",
                  "20645477 56 18337383954715362172",
                  "20645477 70 18270678666984807454",
                  "21033648 29 18337939147594136048",
                  "21501502 16 18196649816486934910",
                  "22854114 111 18410575080457892900",
                  "22854114 59 18409451388317234249",
                  "231179 274 18334292050502416220",
                  "23184049 59 18410293614187310804",
                  "23402539 116 17988918972565464052",
                  "23402655 69 18202561765496602964",
                  "23493267 7 17967527952382834289",
                  "23557571 272 17313669235521721613",
                  "23558518 356 17758387857467970120",
                  "23559900 14 17531530854357938618",
                  "25 1 18342172254543957428",
                  "335352 9 18412825768566203798",
                  "350125 39 18053103109839097027",
                  "4047638 21 18342740723957660896",
                  "4990 188 17775290464779694708",
                  "5104073 3 18410292540271297458",
                  "633830 44 17917442981666225413",
                  "69090 78 18413105091009989727",
                  "77492 1 17131829829271728141",
                  "81228 2 17762318615505520163",
                  "8272917 22 18129666266694833543",
                  "9999458 23 18113621188147743342"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 33402, 10, -2 },
                  { 904, 10, -2 },
                  { 18, 10, -1 },
                  { 83, 10, -2 },
                  { 124, 10, -2 },
                  { 56, 10, -2 },
                  { 3, 10, -2 },
                  { -293, 10, -2 },
                  { 68, 10, -2 },
                  { -65, 10, -2 },
                  { -21, 10, -2 },
                  { 64, 10, -2 },
                  { -6, 10, -2 },
                  { 68, 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 { 743384, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1765, 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,
              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 {
          "27",
          "1 -0.57",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 0.16",
          "17 -0.15",
          "18 0.15",
          "19 0.37",
          "2 -0.55",
          "20 0.15",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "3 -0.62",
          "4 0.03",
          "5 0.12",
          "6 -0.01",
          "7 -0.18",
          "8 0.62",
          "9 0.34"
        }
      },
      {
        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 { 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 {
          "6",
          "1 1 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "6 2 4 5 6 7 8 rings",
          "6 3 9 14 15 16 17 rings",
          "6 4 5 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      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 3
    }
  }
}