PC-Compounds ::= {
  {
    id {
      id cid 57328589
    },
    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,
        36
      },
      element {
        cl,
        o,
        o,
        n,
        n,
        n,
        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
      },
      charge {
        {
          aid 7,
          value 1
        },
        {
          aid 8,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        15,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        24
      },
      aid2 {
        20,
        13,
        23,
        14,
        24,
        10,
        15,
        15,
        16,
        7,
        16,
        8,
        10,
        11,
        16,
        12,
        13,
        25,
        14,
        26,
        14,
        17,
        18,
        19,
        20,
        27,
        21,
        28,
        22,
        22,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        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,
          34,
          35,
          36
        },
        conformers {
          {
            x {
              { 62159, 10, -4 },
              { -48797, 10, -4 },
              { -4087, 10, -3 },
              { 4863, 10, -4 },
              { 1094, 10, -3 },
              { -5014, 10, -4 },
              { -5945, 10, -4 },
              { -6815, 10, -4 },
              { -12316, 10, -4 },
              { -8167, 10, -4 },
              { -25968, 10, -4 },
              { -18015, 10, -4 },
              { -35596, 10, -4 },
              { -31612, 10, -4 },
              { 13707, 10, -4 },
              { -2191, 10, -4 },
              { 27641, 10, -4 },
              { 3705, 10, -3 },
              { 31732, 10, -4 },
              { 50548, 10, -4 },
              { 45231, 10, -4 },
              { 54638, 10, -4 },
              { -51992, 10, -4 },
              { -45211, 10, -4 },
              { -28575, 10, -4 },
              { -1508, 10, -3 },
              { 34022, 10, -4 },
              { 24663, 10, -4 },
              { 48421, 10, -4 },
              { 65123, 10, -4 },
              { -48409, 10, -4 },
              { -48507, 10, -4 },
              { -62914, 10, -4 },
              { -52617, 10, -4 },
              { -49885, 10, -4 },
              { -36796, 10, -4 }
            },
            y {
              { -11701, 10, -4 },
              { -111, 10, -3 },
              { 25092, 10, -4 },
              { 12065, 10, -4 },
              { -10864, 10, -4 },
              { -27294, 10, -4 },
              { -34032, 10, -4 },
              { -40265, 10, -4 },
              { -4405, 10, -4 },
              { 8794, 10, -4 },
              { -7709, 10, -4 },
              { 18473, 10, -4 },
              { 2163, 10, -4 },
              { 15267, 10, -4 },
              { 206, 10, -3 },
              { -13794, 10, -4 },
              { 5631, 10, -4 },
              { -3679, 10, -4 },
              { 1841, 10, -3 },
              { -212, 10, -4 },
              { 21877, 10, -4 },
              { 12568, 10, -4 },
              { -1479, 10, -3 },
              { 27458, 10, -4 },
              { -18051, 10, -4 },
              { 2879, 10, -3 },
              { -13658, 10, -4 },
              { 25861, 10, -4 },
              { 31818, 10, -4 },
              { 15408, 10, -4 },
              { -21313, 10, -4 },
              { -18008, 10, -4 },
              { -15574, 10, -4 },
              { 355, 10, -2 },
              { 18487, 10, -4 },
              { 30582, 10, -4 }
            },
            z {
              { -879, 10, -3 },
              { 2541, 10, -4 },
              { -2262, 10, -4 },
              { 326, 10, -4 },
              { 4571, 10, -4 },
              { 7539, 10, -4 },
              { -2939, 10, -4 },
              { -12462, 10, -4 },
              { 3289, 10, -4 },
              { 876, 10, -4 },
              { 3843, 10, -4 },
              { -945, 10, -4 },
              { 1988, 10, -4 },
              { -409, 10, -4 },
              { 2203, 10, -4 },
              { 5058, 10, -4 },
              { 1615, 10, -4 },
              { -2789, 10, -4 },
              { 5431, 10, -4 },
              { -3377, 10, -4 },
              { 4846, 10, -4 },
              { 44, 10, -3 },
              { 5047, 10, -4 },
              { -1564, 10, -3 },
              { 5791, 10, -4 },
              { -2826, 10, -4 },
              { -5901, 10, -4 },
              { 9, 10, -1 },
              { 784, 10, -3 },
              { 42, 10, -4 },
              { -2991, 10, -4 },
              { 1492, 10, -3 },
              { 5132, 10, -4 },
              { -15467, 10, -4 },
              { -19822, 10, -4 },
              { -21905, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "036AC3CD00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 884605, 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 { 35704, 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 17687468283635263963",
                  "10498660 4 18335135354304373729",
                  "11578080 2 16662602161213934679",
                  "12236239 1 17312820494065171016",
                  "12390115 104 18340782467673502329",
                  "12403259 415 18409446985828550048",
                  "12616971 3 14908181975328133880",
                  "12916748 109 18334860553774893392",
                  "12969540 114 18337092515171652909",
                  "13140716 1 17830457545928043001",
                  "13540713 4 17971765372403473921",
                  "13544592 145 18412832378552358100",
                  "14790565 3 18411706477986834249",
                  "15042514 8 18119817056392980899",
                  "15131766 46 15359682248262161438",
                  "15196674 1 18408603647614580904",
                  "17980427 23 17313393326849188885",
                  "19591789 44 18411136935200058539",
                  "200 152 17275107215252059776",
                  "20197701 30 18409162199357681390",
                  "20645477 56 18340207513349266072",
                  "20645477 70 17703803505082601740",
                  "21033648 29 18341037592793893160",
                  "21065198 57 18340770455224591944",
                  "21236236 1 18408886235430841905",
                  "21267235 1 18336275607933156921",
                  "21279426 13 18339081480577973036",
                  "21307412 95 17915762898673353838",
                  "21859007 373 18117258295578088108",
                  "22182313 1 18337972111589081727",
                  "22393880 68 18335979774891474501",
                  "23227448 37 18268709592273355724",
                  "23402539 116 18341610464405818423",
                  "23559900 14 18050842226149008051",
                  "283562 15 18409447008141461819",
                  "3004659 81 18261399898103045886",
                  "3298306 158 18341054004375296158",
                  "335352 9 18337673015068034822",
                  "3380486 145 17982748659286467850",
                  "350125 39 18409733928224203929",
                  "4214541 1 18409731750850358224",
                  "474229 33 18410012169544364187",
                  "5104073 3 18261672580100313913",
                  "532947 4 18198914600003178142",
                  "559249 180 18334854979582686818",
                  "59755656 215 18335985294299230159",
                  "6138700 20 18195532493946735294",
                  "69090 78 18411982502781317346",
                  "7364860 26 18051410660954786835",
                  "9709674 26 18270402819021564902"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 45913, 10, -2 },
                  { 1243, 10, -2 },
                  { 345, 10, -2 },
                  { 9, 10, -1 },
                  { 8, 10, 0 },
                  { 235, 10, -2 },
                  { 23, 10, -2 },
                  { -405, 10, -2 },
                  { 183, 10, -2 },
                  { -237, 10, -2 },
                  { 98, 10, -2 },
                  { -24, 10, -2 },
                  { 2, 10, -2 },
                  { 178, 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 { 1001642, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2517, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              11,
              7,
              13,
              3,
              2,
              14,
              5,
              8,
              15,
              6,
              12,
              4,
              10,
              9,
              16
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "28",
          "1 -0.18",
          "10 0.31",
          "11 -0.15",
          "12 -0.15",
          "13 0.08",
          "14 0.08",
          "15 0.62",
          "16 0.49",
          "18 -0.15",
          "19 -0.15",
          "2 -0.36",
          "20 0.18",
          "21 -0.15",
          "22 -0.15",
          "23 0.28",
          "24 0.28",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.36",
          "30 0.15",
          "4 -0.62",
          "5 -0.62",
          "6 -0.5",
          "7 0.69",
          "8 -0.37"
        }
      },
      {
        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 { 4, 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 {
          "7",
          "1 2 acceptor",
          "1 3 acceptor",
          "3 4 5 15 cation",
          "3 5 6 16 cation",
          "6 17 18 19 20 21 22 rings",
          "6 4 5 9 10 15 16 rings",
          "6 9 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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 1
    }
  }
}