PC-Compounds ::= {
  {
    id {
      id cid 13288797
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        n,
        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
      },
      charge {
        {
          aid 2,
          value -1
        },
        {
          aid 7,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        12,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21
      },
      aid2 {
        13,
        7,
        7,
        10,
        13,
        23,
        9,
        11,
        12,
        30,
        31,
        15,
        9,
        12,
        14,
        13,
        11,
        17,
        18,
        16,
        15,
        22,
        19,
        19,
        24,
        20,
        25,
        21,
        26,
        27,
        21,
        28,
        29
      },
      order {
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 2061, 10, -4 },
              { -54152, 10, -4 },
              { -37412, 10, -4 },
              { 23186, 10, -4 },
              { 11444, 10, -4 },
              { -6438, 10, -4 },
              { -41924, 10, -4 },
              { -10448, 10, -4 },
              { 3968, 10, -4 },
              { 31197, 10, -4 },
              { 25182, 10, -4 },
              { -15226, 10, -4 },
              { 9579, 10, -4 },
              { -19278, 10, -4 },
              { -32916, 10, -4 },
              { -28863, 10, -4 },
              { 44922, 10, -4 },
              { 33162, 10, -4 },
              { -37709, 10, -4 },
              { 52768, 10, -4 },
              { 46896, 10, -4 },
              { -15299, 10, -4 },
              { 27544, 10, -4 },
              { -3273, 10, -3 },
              { 49562, 10, -4 },
              { 2873, 10, -3 },
              { -48265, 10, -4 },
              { 63451, 10, -4 },
              { 53013, 10, -4 },
              { -101, 10, -2 },
              { 3495, 10, -4 }
            },
            y {
              { 9724, 10, -4 },
              { -13091, 10, -4 },
              { -25576, 10, -4 },
              { 4538, 10, -4 },
              { -2103, 10, -4 },
              { 27565, 10, -4 },
              { -14771, 10, -4 },
              { 4732, 10, -4 },
              { 2686, 10, -4 },
              { -455, 10, -4 },
              { -3834, 10, -4 },
              { 16833, 10, -4 },
              { 6108, 10, -4 },
              { -5742, 10, -4 },
              { -4112, 10, -4 },
              { 18465, 10, -4 },
              { -2107, 10, -4 },
              { -8965, 10, -4 },
              { 7991, 10, -4 },
              { -7227, 10, -4 },
              { -1066, 10, -3 },
              { -15082, 10, -4 },
              { 6802, 10, -4 },
              { 27845, 10, -4 },
              { 521, 10, -4 },
              { -1166, 10, -3 },
              { 9621, 10, -4 },
              { -8552, 10, -4 },
              { -14648, 10, -4 },
              { 36265, 10, -4 },
              { 2663, 10, -3 }
            },
            z {
              { -24044, 10, -4 },
              { 787, 10, -4 },
              { -5981, 10, -4 },
              { -16492, 10, -4 },
              { 808, 10, -3 },
              { 8992, 10, -4 },
              { -1472, 10, -4 },
              { 1301, 10, -4 },
              { -1392, 10, -4 },
              { -6194, 10, -4 },
              { 5926, 10, -4 },
              { 6308, 10, -4 },
              { -15102, 10, -4 },
              { -1282, 10, -4 },
              { 115, 10, -3 },
              { 8739, 10, -4 },
              { -8163, 10, -4 },
              { 16202, 10, -4 },
              { 616, 10, -3 },
              { 2153, 10, -4 },
              { 14325, 10, -4 },
              { -5191, 10, -4 },
              { -25384, 10, -4 },
              { 12642, 10, -4 },
              { -1763, 10, -3 },
              { 25758, 10, -4 },
              { 8174, 10, -4 },
              { 712, 10, -4 },
              { 22366, 10, -4 },
              { 12625, 10, -4 },
              { 737, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00CAC55D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 796781, 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 { 55933, 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 18260272932231846177",
                  "11046707 91 18409445890827615211",
                  "11370993 144 15912781496178625267",
                  "11578080 2 18042942407050245053",
                  "12236239 1 18186526492343752345",
                  "12403259 415 16415482627734917208",
                  "12596602 18 18409727357620683912",
                  "13134695 92 16733273408190275196",
                  "13544653 18 16515686598499605630",
                  "13583140 156 17631152118509249362",
                  "13675066 3 17275382088863789462",
                  "13760787 5 16805333167171223094",
                  "13911987 19 15719692991045186314",
                  "14178342 30 17917166996016324305",
                  "14289901 80 18271252621060841032",
                  "15099037 37 17917712396533024241",
                  "17349148 13 18113905952579013186",
                  "17862501 102 18335140882074255706",
                  "1813 80 17749680584258881790",
                  "18186145 218 13623531242477381317",
                  "18222031 100 17988919020115760653",
                  "19784866 240 17894631457080346195",
                  "200 152 17530965769583854777",
                  "204376 136 14836397038951960004",
                  "20511986 3 18113887252254411465",
                  "20645477 70 16153428333616981338",
                  "21033648 29 16056304030233317066",
                  "21065201 7 18058458612256441254",
                  "21069387 34 17531252768015147691",
                  "21452121 71 18336829800754411793",
                  "21728266 224 18411412899881427883",
                  "22079108 93 13470397907501928975",
                  "22646028 1 18186801365992704410",
                  "22854114 59 15697998530847580792",
                  "2297311 6 18059866042985229184",
                  "23366157 5 18120939674945023537",
                  "23402539 116 18412261714051709197",
                  "23419403 2 18122031408144206325",
                  "23557571 272 17775017751562901049",
                  "23559900 14 17843980151875666004",
                  "23569943 247 12462472188770402220",
                  "2871803 45 16081084845244427762",
                  "3286 77 18408314489415982056",
                  "351380 3 18260829319306934411",
                  "4340502 62 14117524281076499663",
                  "474 4 17751371796763043932",
                  "5104073 3 18273498995909053457",
                  "573450 72 18409168774957918929",
                  "59682541 52 15936948813655946003",
                  "602551 16 18202283619388786254",
                  "633830 44 12391515304054237592",
                  "67856867 119 18336548338763316908",
                  "7471813 234 17967816063221349484",
                  "7495541 125 17846497054456503184",
                  "77492 1 18114475486717273077"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 39464, 10, -2 },
                  { 104, 10, -1 },
                  { 187, 10, -2 },
                  { 15, 10, -1 },
                  { 172, 10, -2 },
                  { 15, 10, -2 },
                  { -49, 10, -2 },
                  { -545, 10, -2 },
                  { 171, 10, -2 },
                  { -259, 10, -2 },
                  { 26, 10, -2 },
                  { 119, 10, -2 },
                  { 31, 10, -2 },
                  { -153, 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 { 875936, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 209, 10, 0 }
              }
            }
          }
        },
        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,
              4,
              5,
              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 {
          "31",
          "1 -0.57",
          "10 0.12",
          "11 0.18",
          "12 0.1",
          "13 0.63",
          "14 -0.15",
          "15 0.13",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.52",
          "20 -0.15",
          "21 -0.15",
          "22 0.15",
          "23 0.37",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.52",
          "30 0.4",
          "31 0.4",
          "4 -0.55",
          "5 -0.63",
          "6 -0.9",
          "7 0.91",
          "8 0.09",
          "9 0.36"
        }
      },
      {
        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 { 2, 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 {
          "11",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 anion",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 cation",
          "1 6 donor",
          "6 10 11 17 18 20 21 rings",
          "6 4 5 9 10 11 13 rings",
          "6 8 12 14 15 16 19 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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 6
    }
  }
}