PC-Compounds ::= {
  {
    id {
      id cid 62545158
    },
    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 {
        s,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        18,
        19,
        19
      },
      aid2 {
        11,
        17,
        12,
        19,
        13,
        19,
        6,
        7,
        26,
        10,
        11,
        9,
        20,
        21,
        11,
        22,
        23,
        10,
        14,
        15,
        18,
        24,
        25,
        17,
        13,
        14,
        16,
        27,
        16,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -18459, 10, -4 },
              { 46894, 10, -4 },
              { 53027, 10, -4 },
              { -42155, 10, -4 },
              { -9566, 10, -4 },
              { -5538, 10, -3 },
              { -34042, 10, -4 },
              { 14586, 10, -4 },
              { -63656, 10, -4 },
              { 1243, 10, -4 },
              { -20471, 10, -4 },
              { 36574, 10, -4 },
              { 40078, 10, -4 },
              { 23885, 10, -4 },
              { 18167, 10, -4 },
              { 31086, 10, -4 },
              { -1599, 10, -4 },
              { -77496, 10, -4 },
              { 57284, 10, -4 },
              { -60535, 10, -4 },
              { -54622, 10, -4 },
              { -39121, 10, -4 },
              { -33088, 10, -4 },
              { -5859, 10, -3 },
              { -64686, 10, -4 },
              { -37533, 10, -4 },
              { 21493, 10, -4 },
              { 1099, 10, -3 },
              { 33891, 10, -4 },
              { 4998, 10, -4 },
              { -8327, 10, -3 },
              { -7684, 10, -3 },
              { -82999, 10, -4 },
              { 60645, 10, -4 },
              { 65725, 10, -4 }
            },
            y {
              { -22871, 10, -4 },
              { -6612, 10, -4 },
              { 12393, 10, -4 },
              { 487, 10, -4 },
              { 1172, 10, -4 },
              { 5509, 10, -4 },
              { -976, 10, -4 },
              { -165, 10, -3 },
              { 7344, 10, -4 },
              { -6912, 10, -4 },
              { -6169, 10, -4 },
              { -2184, 10, -4 },
              { 8668, 10, -4 },
              { -7586, 10, -4 },
              { 9436, 10, -4 },
              { 14714, 10, -4 },
              { -2024, 10, -3 },
              { 12806, 10, -4 },
              { 2672, 10, -4 },
              { -152, 10, -3 },
              { 15126, 10, -4 },
              { -7615, 10, -4 },
              { 8778, 10, -4 },
              { 14253, 10, -4 },
              { -2237, 10, -4 },
              { 6964, 10, -4 },
              { -16045, 10, -4 },
              { 14076, 10, -4 },
              { 23253, 10, -4 },
              { -28496, 10, -4 },
              { 14038, 10, -4 },
              { 22561, 10, -4 },
              { 5997, 10, -4 },
              { 7967, 10, -4 },
              { -2977, 10, -4 }
            },
            z {
              { 3414, 10, -4 },
              { -13641, 10, -4 },
              { -151, 10, -4 },
              { -2602, 10, -4 },
              { 6747, 10, -4 },
              { 683, 10, -4 },
              { 9553, 10, -4 },
              { 3029, 10, -4 },
              { -12014, 10, -4 },
              { 3815, 10, -4 },
              { 6803, 10, -4 },
              { -5952, 10, -4 },
              { 1752, 10, -4 },
              { -5541, 10, -4 },
              { 109, 10, -2 },
              { 10292, 10, -4 },
              { 1694, 10, -4 },
              { -8863, 10, -4 },
              { -9917, 10, -4 },
              { 7338, 10, -4 },
              { 5907, 10, -4 },
              { 16668, 10, -4 },
              { 14498, 10, -4 },
              { -18864, 10, -4 },
              { -17252, 10, -4 },
              { -8986, 10, -4 },
              { -119, 10, -2 },
              { 17633, 10, -4 },
              { 16353, 10, -4 },
              { -592, 10, -4 },
              { -18079, 10, -4 },
              { -3938, 10, -4 },
              { -2292, 10, -4 },
              { -18906, 10, -4 },
              { -5798, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03BA5D0600000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 28857, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 45826, 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 {
                  "10014705 185 18337394949430401683",
                  "10354089 29 14490192704390924844",
                  "106641 1 11963401747423814453",
                  "10693767 8 17489024838450396958",
                  "11471102 20 17917439743809276522",
                  "11796584 16 18260272971478038898",
                  "12011746 2 18411702084303426717",
                  "12236239 1 16443066122905849752",
                  "12403259 415 18339081596515664579",
                  "12596602 18 14634871938201851917",
                  "12670543 26 18131071506979640409",
                  "12730499 353 18411704266579576763",
                  "12969540 114 18336252497315602047",
                  "13668630 136 15195571199425569453",
                  "13862211 1 11239994560450579741",
                  "14252887 29 10665221540598355665",
                  "14528608 73 18343293761363965837",
                  "15003188 100 18342733061752257817",
                  "15048467 5 15719113565275061573",
                  "15183329 4 17346317077435231517",
                  "15238133 3 16588029025920252452",
                  "15242439 84 18343308088884371978",
                  "17834072 8 18272373078716631254",
                  "200 152 16343713135460201642",
                  "20281389 69 17385438809021273749",
                  "20645477 56 18260830419002788555",
                  "20645477 70 17418106390641452094",
                  "21033648 29 18335133249980992993",
                  "21150785 3 15482671303715354432",
                  "21521239 73 17275103912158452407",
                  "21637258 2 13542457658035386905",
                  "22122407 14 15864649305347642709",
                  "221357 26 17989203724845191673",
                  "2215653 11 17988933270891114822",
                  "22224240 67 12829493670703988857",
                  "22289505 5 18343585140161033056",
                  "23402539 116 18341612650285780622",
                  "23402655 69 18060704995747192011",
                  "23559900 14 17988643055492498376",
                  "2767999 5 17967529065412217069",
                  "2838139 119 17895180105008820269",
                  "293599 30 18259984868923048283",
                  "29717793 49 16487260962740919673",
                  "3004659 81 13902184902679614225",
                  "335352 9 18343306955619673974",
                  "3472631 163 18114184184807767428",
                  "351380 3 12463567375054327917",
                  "4340502 62 13767927909904250993",
                  "465052 167 10447925087781819753",
                  "542803 24 16226047825051094970",
                  "59682541 35 9079105640814516310",
                  "59682541 52 17775006747750953999",
                  "59755656 215 18341050735720047671",
                  "59755656 520 18187076270107886599",
                  "633830 44 17823135803820716114",
                  "8863177 126 12678309761597514573"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 37316, 10, -2 },
                  { 1626, 10, -2 },
                  { 168, 10, -2 },
                  { 113, 10, -2 },
                  { 2125, 10, -2 },
                  { 78, 10, -2 },
                  { -8, 10, -2 },
                  { -956, 10, -2 },
                  { -727, 10, -2 },
                  { 58, 10, -2 },
                  { 15, 10, -2 },
                  { -19, 10, -2 },
                  { -17, 10, -2 },
                  { 141, 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 { 788529, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2146, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              2,
              13,
              29,
              16,
              44,
              23,
              39,
              31,
              4,
              6,
              40,
              26,
              8,
              9,
              21,
              27,
              34,
              24,
              17,
              20,
              42,
              36,
              10,
              41,
              38,
              18,
              14,
              33,
              37,
              22,
              11,
              12,
              30,
              25,
              19,
              3,
              35,
              1,
              15,
              32,
              46,
              43,
              28,
              7,
              5,
              45
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "22",
          "1 -0.08",
          "10 0.17",
          "11 0.2",
          "12 0.08",
          "13 0.08",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.11",
          "19 0.56",
          "2 -0.36",
          "26 0.36",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.36",
          "30 0.15",
          "4 -0.9",
          "5 -0.57",
          "6 0.27",
          "7 0.45",
          "8 0.05"
        }
      },
      {
        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 { 56, 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 {
          "9",
          "1 18 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "1 5 acceptor",
          "5 1 5 10 11 17 rings",
          "5 2 3 12 13 19 rings",
          "6 8 12 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      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
    }
  }
}