PC-Compounds ::= {
  {
    id {
      id cid 49768402
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        12,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        13,
        14,
        17,
        7,
        13,
        27,
        8,
        17,
        28,
        9,
        20,
        13,
        16,
        10,
        11,
        9,
        12,
        10,
        24,
        12,
        25,
        26,
        15,
        16,
        18,
        19,
        29,
        20,
        21,
        30,
        22,
        31,
        32,
        23,
        33,
        23,
        34,
        35
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 23208, 10, -4 },
              { -76256, 10, -4 },
              { -23, 10, -3 },
              { -54299, 10, -4 },
              { -46976, 10, -4 },
              { 13104, 10, -4 },
              { -13868, 10, -4 },
              { -40734, 10, -4 },
              { -3725, 10, -3 },
              { -23702, 10, -4 },
              { -17496, 10, -4 },
              { -3096, 10, -3 },
              { 11642, 10, -4 },
              { 32898, 10, -4 },
              { 46444, 10, -4 },
              { 26724, 10, -4 },
              { -64195, 10, -4 },
              { 56962, 10, -4 },
              { 4912, 10, -3 },
              { -59436, 10, -4 },
              { 70156, 10, -4 },
              { 62313, 10, -4 },
              { 72831, 10, -4 },
              { -20862, 10, -4 },
              { -1023, 10, -3 },
              { -33713, 10, -4 },
              { 1102, 10, -4 },
              { -56832, 10, -4 },
              { 31202, 10, -4 },
              { 55178, 10, -4 },
              { 41193, 10, -4 },
              { -67369, 10, -4 },
              { 78348, 10, -4 },
              { 64402, 10, -4 },
              { 83104, 10, -4 }
            },
            y {
              { 4451, 10, -4 },
              { -1783, 10, -4 },
              { 4843, 10, -4 },
              { -9347, 10, -4 },
              { 17812, 10, -4 },
              { -15782, 10, -4 },
              { 1221, 10, -4 },
              { -5871, 10, -4 },
              { 7677, 10, -4 },
              { 11138, 10, -4 },
              { -12246, 10, -4 },
              { -15841, 10, -4 },
              { -2725, 10, -4 },
              { -5123, 10, -4 },
              { -466, 10, -4 },
              { -17383, 10, -4 },
              { 191, 10, -4 },
              { -9628, 10, -4 },
              { 13223, 10, -4 },
              { 14393, 10, -4 },
              { -51, 10, -2 },
              { 17752, 10, -4 },
              { 8591, 10, -4 },
              { 21644, 10, -4 },
              { -20282, 10, -4 },
              { -26352, 10, -4 },
              { 14936, 10, -4 },
              { -19183, 10, -4 },
              { -27213, 10, -4 },
              { -20351, 10, -4 },
              { 20661, 10, -4 },
              { 22036, 10, -4 },
              { -1223, 10, -3 },
              { 28411, 10, -4 },
              { 12116, 10, -4 }
            },
            z {
              { -2, 10, -3 },
              { 3, 10, -3 },
              { -27, 10, -4 },
              { 2, 10, -3 },
              { -3, 10, -4 },
              { -13, 10, -4 },
              { -22, 10, -4 },
              { 0, 10, 0 },
              { -8, 10, -4 },
              { -19, 10, -4 },
              { -17, 10, -4 },
              { -5, 10, -4 },
              { -23, 10, -4 },
              { -6, 10, -4 },
              { 2, 10, -4 },
              { -3, 10, -4 },
              { 25, 10, -4 },
              { 19, 10, -4 },
              { -3, 10, -4 },
              { 14, 10, -4 },
              { 3, 10, -3 },
              { 7, 10, -4 },
              { 23, 10, -4 },
              { -23, 10, -4 },
              { -21, 10, -4 },
              { 2, 10, -4 },
              { -33, 10, -4 },
              { 26, 10, -4 },
              { 7, 10, -4 },
              { 24, 10, -4 },
              { -15, 10, -4 },
              { 2, 10, -3 },
              { 44, 10, -4 },
              { 2, 10, -4 },
              { 31, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "02F767D200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 617183, 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 { 45703, 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 {
                  "10 15 18113337535585865696",
                  "10299344 5 18272933825599840479",
                  "10411042 1 17906452479118018079",
                  "10595046 47 18412261705725564171",
                  "10835480 77 18336541604428494853",
                  "10968037 39 18411699894365705159",
                  "11315181 36 18201722864648625433",
                  "11524674 6 16200431399095056423",
                  "11719270 70 18130785630031424862",
                  "12107183 9 17617940227575338746",
                  "12236239 1 18408885131107139118",
                  "12516196 113 18060699489678499840",
                  "12616971 3 15647060403633255998",
                  "12788726 201 17417250914317148363",
                  "13073987 5 18261393291773327747",
                  "13167372 99 18410856530255805928",
                  "13533116 47 13973692676642552470",
                  "14251732 16 18408323306556390819",
                  "14251764 18 18413952789279902355",
                  "14251764 46 18410292510180028235",
                  "14933364 13 18411420618153852084",
                  "15183329 4 18413107242809516024",
                  "15419008 145 18188476971065916984",
                  "15461852 350 17917983989544439517",
                  "18335252 98 18410860975774044555",
                  "18608769 82 18337394945921885891",
                  "19611394 137 18042419091544771419",
                  "20157964 124 18342177757199098718",
                  "20281389 69 18260546714690235348",
                  "21033648 29 18270107046257131416",
                  "21150785 3 16702301265084174949",
                  "21267235 1 18410862057208490951",
                  "21315763 28 18410573976609008814",
                  "22224240 67 17530683221224107514",
                  "23536379 177 18409448077139964330",
                  "23559900 14 18269548493997085417",
                  "300161 21 18260544507034691231",
                  "3004659 81 18408886209829654794",
                  "335352 9 18410855490224601287",
                  "34797466 226 17846505841854290540",
                  "3545911 37 18410855451538227204",
                  "397830 11 15503239918980660636",
                  "4073 2 18041002890493303778",
                  "4325135 7 18411136948185037844",
                  "4340502 62 16732699450694837458",
                  "4463277 17 18410855464428410340",
                  "5104073 3 18188777141196003779",
                  "5758199 1 18113901567881465258",
                  "59682541 35 18260557744941400403",
                  "59755656 215 18410860928313009614",
                  "59755656 520 17603300474928201571",
                  "67123 10 18411418419890089423",
                  "67856867 119 18189057653942199973"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 44167, 10, -2 },
                  { 216, 10, -1 },
                  { 17, 10, -1 },
                  { 59, 10, -2 },
                  { 262, 10, -2 },
                  { 8, 10, -2 },
                  { 0, 10, 0 },
                  { 522, 10, -2 },
                  { 3, 10, -2 },
                  { 24, 10, -2 },
                  { 0, 10, 0 },
                  { 6, 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 "2012.11.26"
                },
                value fval { 987626, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2309, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              21,
              32,
              14,
              27,
              62,
              18,
              61,
              4,
              17,
              29,
              8,
              52,
              3,
              38,
              58,
              37,
              28,
              30,
              48,
              16,
              39,
              51,
              12,
              22,
              40,
              49,
              64,
              54,
              50,
              63,
              7,
              57,
              34,
              53,
              36,
              55,
              11,
              46,
              59,
              2,
              60,
              35,
              20,
              13,
              19,
              24,
              56,
              41,
              23,
              15,
              45,
              42,
              43,
              47,
              44,
              6,
              5,
              31,
              10,
              33,
              9,
              25,
              26
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "35",
          "1 -0.28",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 0.56",
          "14 0.09",
          "15 0.05",
          "16 0.08",
          "17 0.63",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.39",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.4",
          "28 0.37",
          "29 0.15",
          "3 -0.58",
          "30 0.15",
          "31 0.15",
          "32 0.06",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "4 -0.55",
          "5 -0.63",
          "6 -0.57",
          "7 0.1",
          "8 0.12",
          "9 0.18"
        }
      },
      {
        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 { 3, 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 {
          "9",
          "1 2 acceptor",
          "1 3 donor",
          "1 4 donor",
          "1 5 acceptor",
          "3 3 6 13 cation",
          "5 1 6 13 14 16 rings",
          "6 15 18 19 21 22 23 rings",
          "6 4 5 8 9 17 20 rings",
          "6 7 8 9 10 11 12 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 13
    }
  }
}