PC-Compounds ::= {
  {
    id {
      id cid 258436
    },
    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
      },
      element {
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15
      },
      aid2 {
        16,
        6,
        7,
        11,
        4,
        5,
        8,
        6,
        17,
        7,
        18,
        19,
        20,
        10,
        21,
        10,
        12,
        13,
        22,
        23,
        24,
        25,
        14,
        26,
        15,
        27,
        16,
        28,
        16,
        29
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 5837, 10, -3 },
              { -45677, 10, -4 },
              { -17943, 10, -4 },
              { -27335, 10, -4 },
              { -23287, 10, -4 },
              { -40498, 10, -4 },
              { -36655, 10, -4 },
              { -4694, 10, -4 },
              { 18227, 10, -4 },
              { 5021, 10, -4 },
              { -6007, 10, -3 },
              { 27469, 10, -4 },
              { 23448, 10, -4 },
              { 40718, 10, -4 },
              { 36642, 10, -4 },
              { 46264, 10, -4 },
              { -2374, 10, -3 },
              { -17252, 10, -4 },
              { -47983, 10, -4 },
              { -41283, 10, -4 },
              { -1587, 10, -4 },
              { 1803, 10, -4 },
              { -63527, 10, -4 },
              { -65538, 10, -4 },
              { -62714, 10, -4 },
              { 23556, 10, -4 },
              { 17197, 10, -4 },
              { 47691, 10, -4 },
              { 40656, 10, -4 }
            },
            y {
              { 3362, 10, -4 },
              { -1312, 10, -4 },
              { 3198, 10, -4 },
              { 14451, 10, -4 },
              { -10451, 10, -4 },
              { 11665, 10, -4 },
              { -1198, 10, -3 },
              { 5351, 10, -4 },
              { -3145, 10, -4 },
              { -5285, 10, -4 },
              { -3645, 10, -4 },
              { -14376, 10, -4 },
              { 1043, 10, -3 },
              { -12408, 10, -4 },
              { 12746, 10, -4 },
              { 1399, 10, -4 },
              { 24675, 10, -4 },
              { -19403, 10, -4 },
              { 19507, 10, -4 },
              { -21784, 10, -4 },
              { 1572, 10, -3 },
              { -15625, 10, -4 },
              { -4171, 10, -4 },
              { 4385, 10, -4 },
              { -13025, 10, -4 },
              { -24504, 10, -4 },
              { 19245, 10, -4 },
              { -20703, 10, -4 },
              { 22814, 10, -4 }
            },
            z {
              { -3, 10, -4 },
              { 228, 10, -4 },
              { -21, 10, -4 },
              { -42, 10, -4 },
              { -86, 10, -4 },
              { 51, 10, -4 },
              { 7, 10, -4 },
              { -19, 10, -4 },
              { 3, 10, -4 },
              { 0, 10, 0 },
              { -14, 10, -3 },
              { 22, 10, -4 },
              { -1, 10, -3 },
              { 21, 10, -4 },
              { -11, 10, -4 },
              { -1, 10, -4 },
              { -172, 10, -4 },
              { -292, 10, -4 },
              { -18, 10, -4 },
              { -108, 10, -4 },
              { -7, 10, -4 },
              { 32, 10, -4 },
              { -10517, 10, -4 },
              { 4929, 10, -4 },
              { 4871, 10, -4 },
              { 37, 10, -4 },
              { -19, 10, -4 },
              { 35, 10, -4 },
              { -21, 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 "0003F18400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 533887, 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 { 20297, 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 18187362091443418205",
                  "10616163 171 18341332292043473151",
                  "10968037 39 18408886256889659263",
                  "11615757 297 17704357688195498984",
                  "12107183 9 17690280404522708643",
                  "12236239 1 18410856546760162441",
                  "13167823 11 18410572877066057331",
                  "13533116 47 13686028552815287173",
                  "14123238 8 18410856555350103535",
                  "1420 363 18186527609425626659",
                  "14341114 176 18411424994329777414",
                  "15196674 1 18410573937912085633",
                  "15242433 33 18412263943213835615",
                  "17834072 33 18412824702638678670",
                  "17834076 25 16370723738018189969",
                  "18186145 218 17894907416917855826",
                  "18522853 276 18341895190398679832",
                  "19489759 90 15791446016109087541",
                  "200 152 18130786754747652243",
                  "20279233 1 17967822643010668970",
                  "20645477 70 18341896230208397318",
                  "21267235 1 18410864256231863462",
                  "2297311 6 18202012014041011733",
                  "23402539 116 18409442618168180279",
                  "23402655 69 18413388722476754588",
                  "23557571 272 18410296882536344453",
                  "23559900 14 18339355365936157969",
                  "26918003 58 18187365454096628491",
                  "300161 21 18409722958856611223",
                  "34797466 226 17846226587301968276",
                  "3545911 37 18410856568240293164",
                  "42 15 18408042896531083478",
                  "4214541 1 18410856529828492421",
                  "42788 4 18410856559639789573",
                  "474 4 17604436318063778484",
                  "5104073 3 18410855417178496280",
                  "5374978 207 18412539916252771489",
                  "542803 24 17240486905059322684",
                  "69090 78 18410291415201088907",
                  "7495541 125 17632009857463433259",
                  "77779 3 18411138026037121632",
                  "9709674 26 18411144623139264439"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 31842, 10, -2 },
                  { 1291, 10, -2 },
                  { 147, 10, -2 },
                  { 61, 10, -2 },
                  { 166, 10, -2 },
                  { 1, 10, -2 },
                  { 0, 10, 0 },
                  { -25, 10, -2 },
                  { 0, 10, 0 },
                  { -9, 10, -2 },
                  { 0, 10, 0 },
                  { 1, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 676626, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1773, 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
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "24",
          "1 -0.57",
          "10 -0.15",
          "11 0.37",
          "12 -0.15",
          "13 -0.15",
          "14 -0.14",
          "15 -0.14",
          "16 0.54",
          "17 0.15",
          "18 0.15",
          "19 0.15",
          "2 -0.57",
          "20 0.15",
          "21 0.15",
          "22 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "4 -0.15",
          "5 -0.15",
          "6 -0.05",
          "7 -0.05",
          "8 -0.15"
        }
      },
      {
        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 { 12, 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 {
          "4",
          "1 1 acceptor",
          "1 2 cation",
          "6 2 3 4 5 6 7 rings",
          "6 9 12 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      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
    }
  }
}