PC-Compounds ::= {
  {
    id {
      id cid 4332683
    },
    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,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44
      },
      element {
        f,
        f,
        f,
        o,
        o,
        o,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        13,
        13,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22
      },
      aid2 {
        23,
        23,
        23,
        12,
        19,
        13,
        44,
        19,
        8,
        16,
        17,
        18,
        12,
        14,
        10,
        20,
        21,
        22,
        14,
        15,
        12,
        13,
        15,
        19,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 5,
        top 11,
        bottom 19,
        below 23,
        parity any,
        type tetrahedral
      }
    },
    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,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44
        },
        conformers {
          {
            x {
              { -25136, 10, -4 },
              { -40707, 10, -4 },
              { -23037, 10, -4 },
              { -1273, 10, -3 },
              { -24233, 10, -4 },
              { -35171, 10, -4 },
              { 14813, 10, -4 },
              { 11047, 10, -4 },
              { 27793, 10, -4 },
              { 17218, 10, -4 },
              { -5687, 10, -4 },
              { -2092, 10, -4 },
              { -2035, 10, -3 },
              { 20786, 10, -4 },
              { 3863, 10, -4 },
              { 30219, 10, -4 },
              { 7823, 10, -4 },
              { 1115, 10, -3 },
              { -23956, 10, -4 },
              { 28192, 10, -4 },
              { 25262, 10, -4 },
              { 42381, 10, -4 },
              { -27449, 10, -4 },
              { 31185, 10, -4 },
              { 864, 10, -4 },
              { 32801, 10, -4 },
              { 33811, 10, -4 },
              { 35894, 10, -4 },
              { 9794, 10, -4 },
              { 11554, 10, -4 },
              { -3029, 10, -4 },
              { 14713, 10, -4 },
              { 15695, 10, -4 },
              { 346, 10, -4 },
              { 36145, 10, -4 },
              { 18776, 10, -4 },
              { 30012, 10, -4 },
              { 15768, 10, -4 },
              { 33177, 10, -4 },
              { 24942, 10, -4 },
              { 49541, 10, -4 },
              { 45505, 10, -4 },
              { 43425, 10, -4 },
              { -33953, 10, -4 }
            },
            y {
              { 6269, 10, -4 },
              { 12365, 10, -4 },
              { 24875, 10, -4 },
              { -18079, 10, -4 },
              { 9878, 10, -4 },
              { -14744, 10, -4 },
              { -27399, 10, -4 },
              { -131, 10, -2 },
              { 20912, 10, -4 },
              { 10386, 10, -4 },
              { 4038, 10, -4 },
              { -9233, 10, -4 },
              { 4673, 10, -4 },
              { -3108, 10, -4 },
              { 14046, 10, -4 },
              { -29033, 10, -4 },
              { -33706, 10, -4 },
              { -3679, 10, -3 },
              { -10171, 10, -4 },
              { 2895, 10, -3 },
              { 31089, 10, -4 },
              { 15691, 10, -4 },
              { 12193, 10, -4 },
              { -56, 10, -2 },
              { 24393, 10, -4 },
              { -39617, 10, -4 },
              { -23902, 10, -4 },
              { -25585, 10, -4 },
              { -27733, 10, -4 },
              { -43842, 10, -4 },
              { -34467, 10, -4 },
              { -47019, 10, -4 },
              { -33095, 10, -4 },
              { -37322, 10, -4 },
              { 36493, 10, -4 },
              { 3422, 10, -3 },
              { 22274, 10, -4 },
              { 36412, 10, -4 },
              { 38661, 10, -4 },
              { 25975, 10, -4 },
              { 24001, 10, -4 },
              { 8955, 10, -4 },
              { 10465, 10, -4 },
              { 9999, 10, -4 }
            },
            z {
              { -18129, 10, -4 },
              { -4095, 10, -4 },
              { -6905, 10, -4 },
              { 213, 10, -3 },
              { 1742, 10, -3 },
              { 6296, 10, -4 },
              { -1934, 10, -4 },
              { -26, 10, -3 },
              { 687, 10, -4 },
              { 1029, 10, -4 },
              { 3169, 10, -4 },
              { 1623, 10, -4 },
              { 4854, 10, -4 },
              { -548, 10, -4 },
              { 2904, 10, -4 },
              { -3891, 10, -4 },
              { -14391, 10, -4 },
              { 10054, 10, -4 },
              { 4565, 10, -4 },
              { 14049, 10, -4 },
              { -10861, 10, -4 },
              { -1478, 10, -4 },
              { -629, 10, -3 },
              { -1969, 10, -4 },
              { 4156, 10, -4 },
              { -5238, 10, -4 },
              { -12893, 10, -4 },
              { 4837, 10, -4 },
              { -23372, 10, -4 },
              { -16287, 10, -4 },
              { -13238, 10, -4 },
              { 838, 10, -3 },
              { 1932, 10, -3 },
              { 11712, 10, -4 },
              { 13928, 10, -4 },
              { 1594, 10, -3 },
              { 22554, 10, -4 },
              { -962, 10, -3 },
              { -11309, 10, -4 },
              { -20554, 10, -4 },
              { -1611, 10, -4 },
              { 6588, 10, -4 },
              { -11059, 10, -4 },
              { 17756, 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 "00421C8B00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 728134, 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 { 35621, 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 {
                  "10165383 225 18124058946108434608",
                  "10670039 82 16535104351968269700",
                  "10871710 139 16387348676243621212",
                  "10967382 1 18338518508854186056",
                  "1100329 8 17403741047485936520",
                  "11578080 2 16734091337493869606",
                  "11680986 33 18337953389636403202",
                  "116883 192 16973361367082932510",
                  "121448 382 17770196560546984644",
                  "12160290 23 17764874988940900114",
                  "12173636 292 18123187076252917652",
                  "12553582 1 17764037869587134402",
                  "12730499 353 18410857668432565345",
                  "12788726 201 17474089378036872962",
                  "13140716 1 18411420622269432864",
                  "13583140 156 16808668118803075328",
                  "13681431 1 18125724483107443302",
                  "14022347 108 17331706555908093619",
                  "14223421 5 18335711554426802931",
                  "14614273 12 18263362650005225245",
                  "14790565 3 17833006205719171361",
                  "15042514 8 17688312708659847706",
                  "15309172 13 18194976355035660753",
                  "16752209 62 18051118491604136402",
                  "16945 1 18266464208818836410",
                  "1813 80 17554620490992933790",
                  "18186145 218 18199479916462291816",
                  "18785283 64 18264220140146925929",
                  "19591789 44 18268155442755441946",
                  "20510252 161 17839465831783318064",
                  "20600515 1 17685188605145941722",
                  "21029758 11 17835516029565559706",
                  "21033648 29 18127115597282653936",
                  "21160774 45 17907009934789175551",
                  "21524375 3 18267872863966777170",
                  "22182313 1 18113621179805624487",
                  "22907989 373 17686334682735294364",
                  "23114952 82 18335981952498007221",
                  "2334 1 18267589185534531168",
                  "23366157 5 18114185211632245322",
                  "23419403 2 17033100295226283450",
                  "23559900 14 18339071592951249928",
                  "238 59 18267281231868150455",
                  "2748010 2 18338244872140049506",
                  "3091708 16 9188468581808635770",
                  "34934 24 18049719612156066162",
                  "350125 39 18338244872140108122",
                  "352729 6 17979079615234378354",
                  "458136 41 18194710217460906720",
                  "532947 4 18342453708773955246",
                  "5845 1 8392586540208049234",
                  "59755656 215 18335988652594273583",
                  "6138700 20 18338524037284620470",
                  "7364860 26 18341050714224183450",
                  "74978 22 18193841440314243035",
                  "81228 2 17259897949956439986",
                  "84936 182 18201430359421016976",
                  "9709674 26 18336825304071423599",
                  "9862522 239 18192410052416211280"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 4339, 10, -1 },
                  { 586, 10, -2 },
                  { 456, 10, -2 },
                  { 118, 10, -2 },
                  { 6, 10, -1 },
                  { 354, 10, -2 },
                  { -6, 10, -2 },
                  { -426, 10, -2 },
                  { -8, 10, -2 },
                  { -288, 10, -2 },
                  { -43, 10, -2 },
                  { 21, 10, -2 },
                  { -18, 10, -2 },
                  { 63, 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 { 934966, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2473, 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 {
              2,
              3,
              1,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "20",
          "1 -0.34",
          "10 -0.14",
          "11 -0.14",
          "12 0.08",
          "13 0.48",
          "14 -0.15",
          "15 -0.15",
          "19 0.66",
          "2 -0.34",
          "23 1.02",
          "24 0.15",
          "25 0.15",
          "3 -0.34",
          "4 -0.23",
          "44 0.4",
          "5 -0.68",
          "6 -0.57",
          "7 0.14",
          "8 -0.14",
          "9 0.14"
        }
      },
      {
        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 { 34, 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 {
          "7",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "4 7 16 17 18 hydrophobe",
          "4 9 20 21 22 hydrophobe",
          "5 4 11 12 13 19 rings",
          "6 8 10 11 12 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}