PC-Compounds ::= {
  {
    id {
      id cid 841141
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        n,
        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,
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        11,
        12,
        12,
        12,
        14,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        22
      },
      aid2 {
        10,
        11,
        13,
        22,
        13,
        14,
        15,
        10,
        14,
        26,
        15,
        31,
        32,
        9,
        11,
        12,
        10,
        13,
        15,
        23,
        24,
        25,
        16,
        17,
        18,
        19,
        27,
        20,
        28,
        21,
        29,
        21,
        30,
        33,
        34,
        35,
        36
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 13791, 10, -4 },
              { 479, 10, -4 },
              { 19272, 10, -4 },
              { -12507, 10, -4 },
              { 52661, 10, -4 },
              { -7094, 10, -4 },
              { 38243, 10, -4 },
              { 29296, 10, -4 },
              { 15997, 10, -4 },
              { 6884, 10, -4 },
              { 29545, 10, -4 },
              { 41459, 10, -4 },
              { 12398, 10, -4 },
              { -15864, 10, -4 },
              { 4076, 10, -3 },
              { -30025, 10, -4 },
              { -39204, 10, -4 },
              { -34424, 10, -4 },
              { -52781, 10, -4 },
              { -48003, 10, -4 },
              { -57181, 10, -4 },
              { -3701, 10, -4 },
              { 49337, 10, -4 },
              { 45357, 10, -4 },
              { 39607, 10, -4 },
              { -10862, 10, -4 },
              { -35992, 10, -4 },
              { -2773, 10, -3 },
              { -59928, 10, -4 },
              { -51446, 10, -4 },
              { 45874, 10, -4 },
              { 28821, 10, -4 },
              { -67754, 10, -4 },
              { -511, 10, -3 },
              { 3644, 10, -4 },
              { -13254, 10, -4 }
            },
            y {
              { 15899, 10, -4 },
              { -26711, 10, -4 },
              { -32041, 10, -4 },
              { 22841, 10, -4 },
              { 14177, 10, -4 },
              { -1, 10, -3 },
              { 31757, 10, -4 },
              { -4519, 10, -4 },
              { -9621, 10, -4 },
              { 415, 10, -4 },
              { 9215, 10, -4 },
              { -13005, 10, -4 },
              { -23545, 10, -4 },
              { 10902, 10, -4 },
              { 18036, 10, -4 },
              { 7609, 10, -4 },
              { 16814, 10, -4 },
              { -4772, 10, -4 },
              { 1364, 10, -3 },
              { -7946, 10, -4 },
              { 1259, 10, -4 },
              { -40393, 10, -4 },
              { -9356, 10, -4 },
              { -13223, 10, -4 },
              { -23296, 10, -4 },
              { -9384, 10, -4 },
              { 26497, 10, -4 },
              { -1211, 10, -3 },
              { 20802, 10, -4 },
              { -1755, 10, -3 },
              { 38432, 10, -4 },
              { 35507, 10, -4 },
              { -1206, 10, -4 },
              { -43411, 10, -4 },
              { -46818, 10, -4 },
              { -41276, 10, -4 }
            },
            z {
              { 1034, 10, -4 },
              { 4179, 10, -4 },
              { -782, 10, -3 },
              { 105, 10, -3 },
              { 449, 10, -4 },
              { -45, 10, -4 },
              { 2087, 10, -4 },
              { -624, 10, -4 },
              { -929, 10, -4 },
              { -105, 10, -4 },
              { 422, 10, -4 },
              { -1349, 10, -4 },
              { -1968, 10, -4 },
              { 513, 10, -4 },
              { 1025, 10, -4 },
              { 134, 10, -4 },
              { -4924, 10, -4 },
              { 4817, 10, -4 },
              { -53, 10, -2 },
              { 4442, 10, -4 },
              { -616, 10, -4 },
              { 3526, 10, -4 },
              { 5309, 10, -4 },
              { -11576, 10, -4 },
              { 184, 10, -3 },
              { -107, 10, -3 },
              { -8676, 10, -4 },
              { 9204, 10, -4 },
              { -9247, 10, -4 },
              { 8169, 10, -4 },
              { 2471, 10, -4 },
              { 2504, 10, -4 },
              { -892, 10, -4 },
              { -6894, 10, -4 },
              { 8468, 10, -4 },
              { 8767, 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 "000CD5B500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 651981, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 35522, 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 {
                  "10074138 170 17904175355464162178",
                  "10090160 65 18408879650903059853",
                  "10411042 1 17762900966122214230",
                  "10835480 77 18336257960741492405",
                  "11370993 70 18408039619851000683",
                  "11578080 2 16700037495692677394",
                  "12107183 9 17407407936360774241",
                  "12730499 353 18336554845606478771",
                  "12788726 201 17130994157849488937",
                  "13140716 1 18337666529441019242",
                  "13402501 40 18335424599356412403",
                  "13533116 47 18201152145326329225",
                  "13631057 29 17915170442152144631",
                  "138480 1 17905889175963973979",
                  "14178342 30 17908975518245999856",
                  "14528608 73 18412544323132174029",
                  "146900 427 18273501186611529281",
                  "14787075 74 18129378362094175141",
                  "14790565 3 18411142475829676681",
                  "15196674 1 18410011035556797433",
                  "15375358 24 18260548914071907865",
                  "15927050 60 18410571834165146482",
                  "15961568 22 17458350766433439980",
                  "18681886 176 18410006633394751864",
                  "19427546 62 18409449227933061461",
                  "200 152 18202279174366471913",
                  "20028762 73 18272363148858693350",
                  "20645477 70 18338233769401682557",
                  "21049683 118 18122033632878691896",
                  "21197605 99 18267872859872997387",
                  "21267235 1 18341057311030206087",
                  "221490 88 18266184941524238283",
                  "23557571 272 17241329062690003469",
                  "23558518 356 17684082866015948496",
                  "23559900 14 18193550061221867603",
                  "239999 70 18200597999190825158",
                  "2871803 45 18339080376475868327",
                  "335352 9 18411419532175966572",
                  "33824 294 18409448055264441427",
                  "34934 24 18413665808276444167",
                  "350125 39 18408885101496042308",
                  "4340502 62 18341330076087696384",
                  "474229 33 18337954592359114819",
                  "5104073 3 18335703810711486681",
                  "5486654 2 18339084890217795893",
                  "58051976 378 18341332193147740823",
                  "59755656 215 18410860945476580484",
                  "621550 34 18260542282437006149",
                  "633830 44 18271806791737340101",
                  "6669772 16 18131357410495285406",
                  "7364860 26 18268429036081938710",
                  "8272917 22 18341614759278266341",
                  "9709674 26 18336831866955557683",
                  "9777508 108 17909540997829546312",
                  "9999458 23 18409448051396800918"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 42316, 10, -2 },
                  { 1107, 10, -2 },
                  { 372, 10, -2 },
                  { 68, 10, -2 },
                  { 801, 10, -2 },
                  { 309, 10, -2 },
                  { -2, 10, -2 },
                  { -555, 10, -2 },
                  { -36, 10, -2 },
                  { -281, 10, -2 },
                  { 6, 10, -2 },
                  { 15, 10, -2 },
                  { 8, 10, -2 },
                  { 89, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 898425, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2372, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              18,
              12,
              16,
              15,
              11,
              22,
              17,
              4,
              7,
              10,
              14,
              23,
              20,
              5,
              2,
              13,
              21,
              6,
              9,
              19,
              8,
              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 {
          "30",
          "1 -0.08",
          "10 0.1",
          "11 -0.05",
          "12 0.18",
          "13 0.81",
          "14 0.54",
          "15 0.71",
          "16 0.09",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.43",
          "20 -0.15",
          "21 -0.15",
          "22 0.28",
          "26 0.37",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.37",
          "32 0.37",
          "33 0.15",
          "4 -0.57",
          "5 -0.57",
          "6 -0.49",
          "7 -0.8",
          "8 -0.18",
          "9 -0.09"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 6, 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 {
          "7",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 donor",
          "5 1 8 9 10 11 rings",
          "6 16 17 18 19 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      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 11
    }
  }
}