PC-Compounds ::= {
  {
    id {
      id cid 69605132
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14
      },
      aid2 {
        7,
        8,
        9,
        15,
        6,
        9,
        13,
        15,
        24,
        25,
        7,
        10,
        12,
        9,
        16,
        17,
        11,
        18,
        14,
        15,
        14,
        19,
        20,
        21,
        22,
        23
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { -21259, 10, -4 },
              { -39757, 10, -4 },
              { 34008, 10, -4 },
              { -16523, 10, -4 },
              { 43901, 10, -4 },
              { -4727, 10, -4 },
              { -5595, 10, -4 },
              { -30721, 10, -4 },
              { -29491, 10, -4 },
              { 8104, 10, -4 },
              { 19631, 10, -4 },
              { 6025, 10, -4 },
              { -14933, 10, -4 },
              { 18594, 10, -4 },
              { 32744, 10, -4 },
              { -41238, 10, -4 },
              { -27376, 10, -4 },
              { 9236, 10, -4 },
              { 5399, 10, -4 },
              { -10125, 10, -4 },
              { -8988, 10, -4 },
              { -24596, 10, -4 },
              { 27061, 10, -4 },
              { 4379, 10, -3 },
              { 53168, 10, -4 }
            },
            y {
              { -20927, 10, -4 },
              { 11302, 10, -4 },
              { 17845, 10, -4 },
              { 9651, 10, -4 },
              { -2824, 10, -4 },
              { 1391, 10, -4 },
              { -12624, 10, -4 },
              { -9234, 10, -4 },
              { 4668, 10, -4 },
              { 7144, 10, -4 },
              { -757, 10, -4 },
              { -20496, 10, -4 },
              { 2394, 10, -3 },
              { -14572, 10, -4 },
              { 5493, 10, -4 },
              { -12259, 10, -4 },
              { -9184, 10, -4 },
              { 17927, 10, -4 },
              { -31329, 10, -4 },
              { 28726, 10, -4 },
              { 25362, 10, -4 },
              { 2883, 10, -3 },
              { -21322, 10, -4 },
              { -12925, 10, -4 },
              { 1299, 10, -4 }
            },
            z {
              { 2836, 10, -4 },
              { 581, 10, -4 },
              { -1548, 10, -4 },
              { 656, 10, -4 },
              { -663, 10, -4 },
              { 397, 10, -4 },
              { 1315, 10, -4 },
              { -6845, 10, -4 },
              { -1179, 10, -4 },
              { -255, 10, -4 },
              { -126, 10, -4 },
              { 1562, 10, -4 },
              { 3368, 10, -4 },
              { 787, 10, -4 },
              { -887, 10, -4 },
              { -6678, 10, -4 },
              { -17273, 10, -4 },
              { -994, 10, -4 },
              { 2367, 10, -4 },
              { -5219, 10, -4 },
              { 12448, 10, -4 },
              { 4904, 10, -4 },
              { 998, 10, -4 },
              { -102, 10, -4 },
              { -1113, 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 "0426170C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.05.21"
                },
                value fval { 504183, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value fval { 2539, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10608611 8 18411698820207240648",
                  "108231 29 18124880307079550107",
                  "10967382 1 18410292467251473793",
                  "11132069 177 18411694404870097200",
                  "12491281 212 18409174281090109770",
                  "13140716 1 18338521970466283001",
                  "13380535 21 18411427189095333227",
                  "13380535 76 18410292488832214570",
                  "13897977 150 18410290328473843893",
                  "14325111 11 18410011065510733764",
                  "14614273 12 18260541187130473365",
                  "14897335 6 18410008814731833167",
                  "15196674 1 18410574023832543598",
                  "15442244 35 18193835934219040498",
                  "15536298 74 18270961233247272798",
                  "15775835 57 18341334409619780377",
                  "16945 1 18338517434891069315",
                  "18186145 218 18408318887130001956",
                  "200 152 17775563152052922319",
                  "20510252 161 18268434709870828658",
                  "21267235 1 18410300228352803911",
                  "21501502 16 18411412878227425203",
                  "21524375 3 18409449155055598554",
                  "2334 1 18050287269208546841",
                  "23402539 116 18342448253643178676",
                  "23402655 69 18341600474834121165",
                  "23463225 33 18334289847427026906",
                  "23557571 272 18200045056410976582",
                  "23559900 14 18343300384303854104",
                  "2748010 2 18051685843804201041",
                  "3312278 4 18410575106465138507",
                  "335352 9 18338234856302780374",
                  "353137 74 18336541621359937209",
                  "5104073 3 18410009970404844010",
                  "528886 8 18410568491962327643",
                  "53812653 166 18342172280319088120",
                  "54173680 148 18192151722623055210",
                  "58051976 378 18341609270151741612",
                  "6333449 129 18411418440357578115",
                  "7364860 26 18196935474635633014",
                  "8809292 202 18334860553606198723",
                  "9709674 26 18341618109384841070"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.05.21"
                },
                value fvec {
                  { 29084, 10, -2 },
                  { 637, 10, -2 },
                  { 234, 10, -2 },
                  { 65, 10, -2 },
                  { 28, 10, -1 },
                  { 7, 10, -2 },
                  { -1, 10, -2 },
                  { 151, 10, -2 },
                  { -56, 10, -2 },
                  { -85, 10, -2 },
                  { 25, 10, -2 },
                  { -15, 10, -2 },
                  { -5, 10, -2 },
                  { -19, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value fval { 609971, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.05.21"
                },
                value fval { 1655, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              2
            }
          }
        }
      }
    },
    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 -0.33",
          "10 -0.15",
          "11 0.09",
          "12 -0.15",
          "13 0.3",
          "14 -0.15",
          "15 0.54",
          "18 0.15",
          "19 0.15",
          "2 -0.57",
          "23 0.15",
          "24 0.37",
          "25 0.37",
          "3 -0.57",
          "4 -0.48",
          "5 -0.8",
          "6 0.12",
          "7 0.1",
          "8 0.29",
          "9 0.57"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.05.21"
        },
        value fval { 16, 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 {
          "5",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 donor",
          "6 1 4 6 7 8 9 rings",
          "6 6 7 10 11 12 14 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      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 4
    }
  }
}