PC-Compounds ::= {
  {
    id {
      id cid 712714
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        23
      },
      aid2 {
        12,
        13,
        7,
        13,
        19,
        10,
        20,
        26,
        6,
        7,
        8,
        9,
        10,
        14,
        12,
        15,
        11,
        16,
        13,
        12,
        18,
        17,
        24,
        17,
        25,
        21,
        27,
        28,
        22,
        29,
        30,
        31,
        32,
        23,
        33,
        34,
        22,
        35,
        36,
        37,
        38,
        39
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39
        },
        conformers {
          {
            x {
              { 31215, 10, -4 },
              { -35119, 10, -4 },
              { -26194, 10, -4 },
              { -12131, 10, -4 },
              { -2187, 10, -4 },
              { -397, 10, -4 },
              { -14762, 10, -4 },
              { 8951, 10, -4 },
              { 13479, 10, -4 },
              { -1153, 10, -3 },
              { 24338, 10, -4 },
              { 22154, 10, -4 },
              { -25281, 10, -4 },
              { -15823, 10, -4 },
              { 7767, 10, -4 },
              { 16523, 10, -4 },
              { -4618, 10, -4 },
              { 37535, 10, -4 },
              { -39335, 10, -4 },
              { -2386, 10, -3 },
              { 29668, 10, -4 },
              { 40149, 10, -4 },
              { -20543, 10, -4 },
              { -25362, 10, -4 },
              { 16346, 10, -4 },
              { -3361, 10, -4 },
              { 8884, 10, -4 },
              { -5629, 10, -4 },
              { 45909, 10, -4 },
              { -47099, 10, -4 },
              { -3919, 10, -3 },
              { -41926, 10, -4 },
              { -30953, 10, -4 },
              { -28557, 10, -4 },
              { 31684, 10, -4 },
              { 50356, 10, -4 },
              { -29591, 10, -4 },
              { -1352, 10, -3 },
              { -15914, 10, -4 }
            },
            y {
              { -20231, 10, -4 },
              { 12114, 10, -4 },
              { -9157, 10, -4 },
              { 24397, 10, -4 },
              { -11549, 10, -4 },
              { 3135, 10, -4 },
              { -17511, 10, -4 },
              { -19683, 10, -4 },
              { 8758, 10, -4 },
              { 10829, 10, -4 },
              { 631, 10, -4 },
              { -13561, 10, -4 },
              { 4654, 10, -4 },
              { -31533, 10, -4 },
              { -33603, 10, -4 },
              { 21345, 10, -4 },
              { -39506, 10, -4 },
              { 5391, 10, -4 },
              { -15273, 10, -4 },
              { 31131, 10, -4 },
              { 26101, 10, -4 },
              { 18209, 10, -4 },
              { 44909, 10, -4 },
              { -36587, 10, -4 },
              { -3996, 10, -3 },
              { 29054, 10, -4 },
              { 27697, 10, -4 },
              { -50314, 10, -4 },
              { -864, 10, -4 },
              { -7702, 10, -4 },
              { -2162, 10, -3 },
              { -21123, 10, -4 },
              { 33014, 10, -4 },
              { 25807, 10, -4 },
              { 35934, 10, -4 },
              { 21879, 10, -4 },
              { 4998, 10, -3 },
              { 44282, 10, -4 },
              { 51129, 10, -4 }
            },
            z {
              { -9676, 10, -4 },
              { 183, 10, -3 },
              { 3219, 10, -4 },
              { -1304, 10, -4 },
              { 555, 10, -4 },
              { 1433, 10, -4 },
              { 1994, 10, -4 },
              { -2162, 10, -4 },
              { 2436, 10, -4 },
              { 615, 10, -4 },
              { -1257, 10, -4 },
              { -4835, 10, -4 },
              { 1874, 10, -4 },
              { 165, 10, -3 },
              { -272, 10, -3 },
              { 7903, 10, -4 },
              { -623, 10, -4 },
              { -804, 10, -4 },
              { 5109, 10, -4 },
              { -6126, 10, -4 },
              { 8456, 10, -4 },
              { 3907, 10, -4 },
              { -11474, 10, -4 },
              { 286, 10, -3 },
              { -4721, 10, -4 },
              { -3289, 10, -4 },
              { 12291, 10, -4 },
              { -979, 10, -4 },
              { -3782, 10, -4 },
              { 6539, 10, -4 },
              { 14024, 10, -4 },
              { -377, 10, -3 },
              { 2019, 10, -4 },
              { -14494, 10, -4 },
              { 1261, 10, -3 },
              { 438, 10, -3 },
              { -14974, 10, -4 },
              { -19858, 10, -4 },
              { -3735, 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 "000AE00A00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 961864, 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 { 40684, 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 18048338655415975316",
                  "10319926 262 17983837155521024968",
                  "10411042 1 17474388453711051566",
                  "10608611 8 18411700967537946816",
                  "10616163 171 17907863147570593602",
                  "10967382 1 18268151027165110330",
                  "1100329 8 17400361144351824411",
                  "12173636 292 18408882910619882925",
                  "12403259 226 18412268324069979930",
                  "12553582 1 17616826868815075478",
                  "12730499 353 17903919959809154877",
                  "13140716 1 18411144606386208851",
                  "138480 1 17474668347558749627",
                  "14223421 5 18410856542470723256",
                  "14790565 3 18339091505095530041",
                  "14955137 171 17613183048667767635",
                  "15042514 8 18193553604517360394",
                  "16945 1 18267021648456129203",
                  "19591789 44 18411986827644618234",
                  "20510252 161 18342742939854993377",
                  "20739085 24 18121252932863581371",
                  "20775438 99 17762853790643612261",
                  "20905425 154 18412832399531608358",
                  "22182313 1 18336270128119636311",
                  "2334 1 18267870677527924947",
                  "23558518 356 18115311072768220809",
                  "23559900 14 18272377434890084262",
                  "238 59 17832113075564179589",
                  "266924 87 18337940209046689693",
                  "2748010 2 18338807830641610151",
                  "335352 9 18341899653423614526",
                  "350125 39 18338527334732436952",
                  "4409770 3 18118375531723342516",
                  "59554788 170 18339654403023650839",
                  "6443956 14 16608005713214378981",
                  "7097593 13 18189589749610079514",
                  "7471813 234 16465837764589351477",
                  "81228 2 17764290039748237954",
                  "90316 7 17904176467686637496",
                  "9709674 26 18271532012852267326",
                  "9862522 239 18127953386624488712"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 45163, 10, -2 },
                  { 592, 10, -2 },
                  { 537, 10, -2 },
                  { 82, 10, -2 },
                  { 272, 10, -2 },
                  { 279, 10, -2 },
                  { -5, 10, -2 },
                  { 59, 10, -2 },
                  { 119, 10, -2 },
                  { -277, 10, -2 },
                  { -187, 10, -2 },
                  { 16, 10, -2 },
                  { 28, 10, -2 },
                  { 109, 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 { 1016034, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2363, 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,
              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 {
          "30",
          "1 -0.57",
          "10 0.11",
          "11 0.09",
          "12 0.4",
          "13 0.62",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.3",
          "2 -0.57",
          "20 0.37",
          "21 -0.15",
          "22 -0.15",
          "24 0.15",
          "25 0.15",
          "26 0.4",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.48",
          "35 0.15",
          "36 0.15",
          "4 -0.87",
          "5 0.03",
          "6 -0.06",
          "7 0.12",
          "8 0.09",
          "9 0.03"
        }
      },
      {
        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 { 2, 10, 0 }
      },
      {
        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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 4 cation",
          "1 4 donor",
          "6 3 5 6 7 10 13 rings",
          "6 5 6 8 9 11 12 rings",
          "6 5 7 8 14 15 17 rings",
          "6 9 11 16 18 21 22 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      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 3
    }
  }
}