PC-Compounds ::= {
  {
    id {
      id cid 208851
    },
    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
      },
      element {
        o,
        o,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        18,
        18,
        19,
        19,
        20
      },
      aid2 {
        8,
        17,
        7,
        8,
        10,
        17,
        33,
        34,
        6,
        8,
        9,
        21,
        7,
        11,
        12,
        13,
        14,
        17,
        22,
        23,
        15,
        24,
        16,
        25,
        18,
        26,
        19,
        27,
        16,
        28,
        29,
        20,
        30,
        20,
        31,
        32
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 8,
        bottom 9,
        below 21,
        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
        },
        conformers {
          {
            x {
              { 254, 10, -4 },
              { -18899, 10, -4 },
              { -14478, 10, -4 },
              { -41518, 10, -4 },
              { 7815, 10, -4 },
              { -437, 10, -4 },
              { -13458, 10, -4 },
              { -2269, 10, -4 },
              { 19616, 10, -4 },
              { -26667, 10, -4 },
              { 3183, 10, -4 },
              { -23199, 10, -4 },
              { 32116, 10, -4 },
              { 18202, 10, -4 },
              { -6525, 10, -4 },
              { -19604, 10, -4 },
              { -28292, 10, -4 },
              { 43168, 10, -4 },
              { 29255, 10, -4 },
              { 41738, 10, -4 },
              { 10605, 10, -4 },
              { -35193, 10, -4 },
              { -26019, 10, -4 },
              { 1324, 10, -3 },
              { -33325, 10, -4 },
              { 33364, 10, -4 },
              { 8629, 10, -4 },
              { -3957, 10, -4 },
              { -26998, 10, -4 },
              { 52887, 10, -4 },
              { 28136, 10, -4 },
              { 50341, 10, -4 },
              { -44085, 10, -4 },
              { -49141, 10, -4 }
            },
            y {
              { 1872, 10, -3 },
              { 21355, 10, -4 },
              { 3736, 10, -4 },
              { 20176, 10, -4 },
              { -3496, 10, -4 },
              { -13886, 10, -4 },
              { -9176, 10, -4 },
              { 7998, 10, -4 },
              { 1092, 10, -4 },
              { 1147, 10, -3 },
              { -26522, 10, -4 },
              { -16806, 10, -4 },
              { -4754, 10, -4 },
              { 11246, 10, -4 },
              { -34359, 10, -4 },
              { -29535, 10, -4 },
              { 17978, 10, -4 },
              { -461, 10, -4 },
              { 15539, 10, -4 },
              { 9685, 10, -4 },
              { -7075, 10, -4 },
              { 5095, 10, -4 },
              { 1947, 10, -3 },
              { -30325, 10, -4 },
              { -13217, 10, -4 },
              { -12674, 10, -4 },
              { 15909, 10, -4 },
              { -44309, 10, -4 },
              { -35804, 10, -4 },
              { -5022, 10, -4 },
              { 23402, 10, -4 },
              { 13018, 10, -4 },
              { 24611, 10, -4 },
              { 17488, 10, -4 }
            },
            z {
              { 18821, 10, -4 },
              { -12882, 10, -4 },
              { 807, 10, -3 },
              { -8929, 10, -4 },
              { 11552, 10, -4 },
              { 4452, 10, -4 },
              { 2719, 10, -4 },
              { 13515, 10, -4 },
              { 3708, 10, -4 },
              { 7815, 10, -4 },
              { 105, 10, -4 },
              { -3479, 10, -4 },
              { 5813, 10, -4 },
              { -5767, 10, -4 },
              { -6179, 10, -4 },
              { -7962, 10, -4 },
              { -5728, 10, -4 },
              { -1533, 10, -4 },
              { -13114, 10, -4 },
              { -10996, 10, -4 },
              { 21539, 10, -4 },
              { 10361, 10, -4 },
              { 15272, 10, -4 },
              { 151, 10, -3 },
              { -4916, 10, -4 },
              { 13151, 10, -4 },
              { -7883, 10, -4 },
              { -9715, 10, -4 },
              { -12876, 10, -4 },
              { 111, 10, -4 },
              { -20522, 10, -4 },
              { -16726, 10, -4 },
              { -17686, 10, -4 },
              { -279, 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 "00032FD300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 578156, 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 { 30532, 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 {
                  "10871710 139 17825969283444686284",
                  "11578080 2 18199463457926308368",
                  "12173636 292 18410288142240623045",
                  "12403814 3 18262252121833756233",
                  "12592029 89 18188497847819930083",
                  "12714826 92 18198636616465165658",
                  "13149001 5 17916573358057771841",
                  "133893 2 17764324841942311475",
                  "13583140 156 17459761302269906651",
                  "13836976 161 18192981643880742637",
                  "14181834 199 17905324022670964503",
                  "14251751 93 18333733515548554375",
                  "15210252 30 17610596980582540031",
                  "16752209 62 18341039817560298899",
                  "16945 1 18124032587867583418",
                  "17134986 127 18263926548793023895",
                  "18785283 64 17617679665090141873",
                  "19868273 293 18409169913414272680",
                  "20645476 183 18335419058279050586",
                  "20871999 31 18200879585714995510",
                  "21285901 2 17986407787045573519",
                  "21524375 3 18261112933023916425",
                  "22889148 1 18058713823350148135",
                  "22907989 373 18269276931435258773",
                  "23114952 82 17760084021589084325",
                  "23419403 2 17058632191509159098",
                  "23557571 272 17834373984697284064",
                  "23559900 14 18060702789252204122",
                  "23566358 2 18201727210570525399",
                  "23598291 2 17968082119555442106",
                  "238 59 17392440374338911701",
                  "26353 1 17619615226250716079",
                  "2748010 2 18271250404557679099",
                  "298252 57 18261392208929970472",
                  "3060560 45 18191862319114935238",
                  "352729 6 18200035023383541674",
                  "458136 41 18126292948083566643",
                  "559249 180 18408603631220922554",
                  "7164475 11 18265610056078332134",
                  "7832392 63 18186519917070874556",
                  "81228 2 18051126200954635571",
                  "90525 40 18408045108418323714",
                  "9862522 239 17824241749051324740"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 38989, 10, -2 },
                  { 623, 10, -2 },
                  { 334, 10, -2 },
                  { 134, 10, -2 },
                  { 44, 10, -1 },
                  { 203, 10, -2 },
                  { -17, 10, -2 },
                  { -295, 10, -2 },
                  { 231, 10, -2 },
                  { -33, 10, -1 },
                  { 104, 10, -2 },
                  { 9, 10, -2 },
                  { -63, 10, -2 },
                  { -42, 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 { 858687, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2114, 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 {
              1,
              2,
              9,
              10,
              8,
              7,
              6,
              5,
              4,
              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 {
          "31",
          "1 -0.57",
          "10 0.36",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 0.57",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.48",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.37",
          "34 0.37",
          "4 -0.8",
          "5 0.35",
          "6 -0.14",
          "7 0.12",
          "8 0.57",
          "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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 4 donor",
          "5 3 5 6 7 8 rings",
          "6 6 7 11 12 15 16 rings",
          "6 9 13 14 18 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      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 4
    }
  }
}