PC-Compounds ::= {
  {
    id {
      id cid 53556368
    },
    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
      },
      element {
        cl,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20
      },
      aid2 {
        19,
        12,
        6,
        12,
        21,
        7,
        8,
        14,
        31,
        32,
        7,
        10,
        13,
        9,
        12,
        14,
        16,
        11,
        22,
        15,
        17,
        15,
        23,
        18,
        24,
        19,
        25,
        26,
        27,
        28,
        20,
        29,
        20,
        30
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -5037, 10, -3 },
              { -7271, 10, -4 },
              { 14398, 10, -4 },
              { 4265, 10, -4 },
              { -1614, 10, -3 },
              { 23241, 10, -4 },
              { 18049, 10, -4 },
              { -4019, 10, -4 },
              { -18545, 10, -4 },
              { 36992, 10, -4 },
              { 45703, 10, -4 },
              { 786, 10, -4 },
              { 26893, 10, -4 },
              { -24164, 10, -4 },
              { 40662, 10, -4 },
              { -26646, 10, -4 },
              { 6041, 10, -3 },
              { -37886, 10, -4 },
              { -40368, 10, -4 },
              { -45988, 10, -4 },
              { 18203, 10, -4 },
              { 40875, 10, -4 },
              { 23106, 10, -4 },
              { 47351, 10, -4 },
              { -22268, 10, -4 },
              { 63408, 10, -4 },
              { 63332, 10, -4 },
              { 65998, 10, -4 },
              { -42396, 10, -4 },
              { -56665, 10, -4 },
              { -20395, 10, -4 },
              { -6173, 10, -4 }
            },
            y {
              { -15946, 10, -4 },
              { -21628, 10, -4 },
              { -16058, 10, -4 },
              { 7699, 10, -4 },
              { 22026, 10, -4 },
              { -6619, 10, -4 },
              { 5207, 10, -4 },
              { -1106, 10, -4 },
              { 1647, 10, -4 },
              { -9036, 10, -4 },
              { 522, 10, -4 },
              { -14016, 10, -4 },
              { 14724, 10, -4 },
              { 12877, 10, -4 },
              { 12395, 10, -4 },
              { -7267, 10, -4 },
              { -194, 10, -3 },
              { 15193, 10, -4 },
              { -4951, 10, -4 },
              { 6278, 10, -4 },
              { -24576, 10, -4 },
              { -18307, 10, -4 },
              { 24015, 10, -4 },
              { 19919, 10, -4 },
              { -15995, 10, -4 },
              { -7236, 10, -4 },
              { -7939, 10, -4 },
              { 7463, 10, -4 },
              { 23904, 10, -4 },
              { 8208, 10, -4 },
              { 30116, 10, -4 },
              { 20582, 10, -4 }
            },
            z {
              { 1621, 10, -3 },
              { -12905, 10, -4 },
              { -747, 10, -3 },
              { 3426, 10, -4 },
              { -13704, 10, -4 },
              { -219, 10, -3 },
              { 3076, 10, -4 },
              { -1309, 10, -4 },
              { -459, 10, -4 },
              { -2351, 10, -4 },
              { 284, 10, -3 },
              { -7743, 10, -4 },
              { 8255, 10, -4 },
              { -6532, 10, -4 },
              { 8135, 10, -4 },
              { 6575, 10, -4 },
              { 2718, 10, -4 },
              { -5571, 10, -4 },
              { 7535, 10, -4 },
              { 1462, 10, -4 },
              { -11489, 10, -4 },
              { -6497, 10, -4 },
              { 12444, 10, -4 },
              { 12231, 10, -4 },
              { 11372, 10, -4 },
              { 11816, 10, -4 },
              { -5968, 10, -4 },
              { 2137, 10, -4 },
              { -10256, 10, -4 },
              { 2127, 10, -4 },
              { -18036, 10, -4 },
              { -14555, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0331349000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 700194, 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 { 40627, 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 {
                  "10 15 18337943602334636856",
                  "12236239 1 15430040950479193033",
                  "12403259 118 18260260871563220068",
                  "12403259 415 18343297085320909360",
                  "12403814 3 18410851088278742063",
                  "12507560 40 18408885161198368544",
                  "12596602 18 16660365913186566864",
                  "13140716 1 18059004124917083946",
                  "13214271 11 18408038503460073861",
                  "13583140 156 17750212786240496828",
                  "13675066 3 18410572907473382098",
                  "14289901 80 17458631077220038152",
                  "15099037 37 18259988197580595091",
                  "15196674 1 18201714111294136290",
                  "15219456 202 18411982425577277493",
                  "15295992 7 16629960065755442410",
                  "15309172 13 18131633383038360943",
                  "16988056 13 13929156648537524461",
                  "1813 80 14201682988056933882",
                  "18186145 218 17632293488772234448",
                  "18222031 100 14779542422256009730",
                  "19433438 28 18335137613525249832",
                  "19489759 90 17603584127900963715",
                  "200 152 17703782605397406933",
                  "20261772 1 18341332296232282599",
                  "204376 136 18060137652058278615",
                  "20645477 56 18271231824877082296",
                  "20645477 70 17988076673723232854",
                  "21033648 29 18200295672190337384",
                  "21065201 7 17894629210437572993",
                  "21682296 61 17987244313715392678",
                  "22079108 93 17203328970240118315",
                  "22122407 14 17131849672342565865",
                  "22182313 1 18340771425090369444",
                  "22224240 67 18059860588788655403",
                  "22854114 59 18343866619126444163",
                  "2297311 6 18186810166238418420",
                  "23402539 116 17822007618811865399",
                  "23557571 272 18187087209252024045",
                  "23559900 14 17970069950273037078",
                  "23569943 247 16342034065895054238",
                  "335352 9 18202560675481900980",
                  "350125 39 17986386913250702398",
                  "5104073 3 18337954480568620659",
                  "59755656 520 16845580824201952830",
                  "602551 16 17676213506234177722",
                  "69090 78 18201994451914385718",
                  "7495541 125 18261114097350619104",
                  "81228 2 17622978589106814462"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 39265, 10, -2 },
                  { 1127, 10, -2 },
                  { 189, 10, -2 },
                  { 112, 10, -2 },
                  { 43, 10, -1 },
                  { 8, 10, -2 },
                  { 3, 10, -2 },
                  { -44, 10, -2 },
                  { 376, 10, -2 },
                  { -115, 10, -2 },
                  { -42, 10, -2 },
                  { -67, 10, -2 },
                  { -18, 10, -2 },
                  { 173, 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 { 858241, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2133, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2011.09.13"
            },
            value ivec {
              1,
              4,
              5,
              2,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "29",
          "1 -0.18",
          "10 -0.15",
          "11 -0.14",
          "12 0.63",
          "13 -0.15",
          "14 0.1",
          "15 -0.15",
          "16 -0.15",
          "17 0.14",
          "18 -0.15",
          "19 0.18",
          "2 -0.57",
          "20 -0.15",
          "21 0.37",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "29 0.15",
          "3 -0.55",
          "30 0.15",
          "31 0.4",
          "32 0.4",
          "4 -0.63",
          "5 -0.9",
          "6 0.12",
          "7 0.18",
          "8 0.36",
          "9 0.09"
        }
      },
      {
        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 { 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 {
          "8",
          "1 2 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 cation",
          "1 5 donor",
          "6 3 4 6 7 8 12 rings",
          "6 6 7 10 11 13 15 rings",
          "6 9 14 16 18 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      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 64
    }
  }
}