PC-Compounds ::= {
  {
    id {
      id cid 10375
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        16,
        16,
        18,
        18,
        18,
        19,
        19,
        19
      },
      aid2 {
        7,
        17,
        11,
        18,
        15,
        19,
        17,
        6,
        8,
        9,
        10,
        20,
        10,
        14,
        12,
        21,
        13,
        22,
        23,
        12,
        13,
        24,
        25,
        15,
        26,
        16,
        17,
        27,
        28,
        29,
        30,
        31,
        32,
        33
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 6,
        ltop 5,
        lbottom 20,
        right 10,
        rtop 7,
        rbottom 23,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 20688, 10, -4 },
              { -6093, 10, -3 },
              { 50483, 10, -4 },
              { 36418, 10, -4 },
              { -20288, 10, -4 },
              { -5797, 10, -4 },
              { 17789, 10, -4 },
              { -24891, 10, -4 },
              { -29034, 10, -4 },
              { 3778, 10, -4 },
              { -47546, 10, -4 },
              { -38612, 10, -4 },
              { -42756, 10, -4 },
              { 27475, 10, -4 },
              { 41151, 10, -4 },
              { 44306, 10, -4 },
              { 33638, 10, -4 },
              { -69503, 10, -4 },
              { 6363, 10, -3 },
              { -3192, 10, -4 },
              { -18334, 10, -4 },
              { -25449, 10, -4 },
              { 1309, 10, -4 },
              { -42293, 10, -4 },
              { -49131, 10, -4 },
              { 25323, 10, -4 },
              { 54314, 10, -4 },
              { -67765, 10, -4 },
              { -79789, 10, -4 },
              { -68756, 10, -4 },
              { 65728, 10, -4 },
              { 66043, 10, -4 },
              { 70463, 10, -4 }
            },
            y {
              { -1142, 10, -3 },
              { 6172, 10, -4 },
              { 17286, 10, -4 },
              { -27793, 10, -4 },
              { -1261, 10, -4 },
              { -3919, 10, -4 },
              { 2378, 10, -4 },
              { 11412, 10, -4 },
              { -11497, 10, -4 },
              { 5456, 10, -4 },
              { 3719, 10, -4 },
              { 13919, 10, -4 },
              { -899, 10, -3 },
              { 11568, 10, -4 },
              { 7241, 10, -4 },
              { -5716, 10, -4 },
              { -15884, 10, -4 },
              { -4704, 10, -4 },
              { 12032, 10, -4 },
              { -14458, 10, -4 },
              { 19585, 10, -4 },
              { -21444, 10, -4 },
              { 15986, 10, -4 },
              { 23825, 10, -4 },
              { -1736, 10, -3 },
              { 22166, 10, -4 },
              { -9843, 10, -4 },
              { -8108, 10, -4 },
              { -973, 10, -4 },
              { -12868, 10, -4 },
              { 5639, 10, -4 },
              { 7186, 10, -4 },
              { 2056, 10, -3 }
            },
            z {
              { 1053, 10, -4 },
              { 329, 10, -4 },
              { -1892, 10, -4 },
              { 2187, 10, -4 },
              { 609, 10, -4 },
              { 702, 10, -4 },
              { -77, 10, -4 },
              { 3791, 10, -4 },
              { -2664, 10, -4 },
              { -112, 10, -4 },
              { 422, 10, -4 },
              { 3698, 10, -4 },
              { -2759, 10, -4 },
              { -1015, 10, -4 },
              { -877, 10, -4 },
              { 17, 10, -3 },
              { 1218, 10, -4 },
              { -311, 10, -3 },
              { -1673, 10, -4 },
              { 1417, 10, -4 },
              { 6616, 10, -4 },
              { -518, 10, -3 },
              { -11, 10, -2 },
              { 6231, 10, -4 },
              { -5397, 10, -4 },
              { -1882, 10, -4 },
              { 351, 10, -4 },
              { -13373, 10, -4 },
              { -2677, 10, -4 },
              { 4153, 10, -4 },
              { -10331, 10, -4 },
              { 7864, 10, -4 },
              { -2516, 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 "0000288700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 697514, 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 { 25373, 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 {
                  "10411042 1 18049159970277119506",
                  "10595046 47 18413107260290032705",
                  "10912923 1 18130791118555757611",
                  "10968037 39 18412825811547362525",
                  "12107183 9 17692254036489873337",
                  "12236239 1 18411699868527264633",
                  "12788726 201 17417820499905429633",
                  "13073987 5 18411421670410355321",
                  "13167823 11 18413106134845395607",
                  "13533116 47 18342173336844470403",
                  "13760787 19 18272931648067375790",
                  "14251732 16 18410576227646729603",
                  "14251764 18 18411980264855267321",
                  "14341114 176 18410581673406694095",
                  "14461889 52 18261673791254626554",
                  "14528608 73 18413109493889415044",
                  "15196674 1 18339080393719203337",
                  "15242433 33 18413107264390022567",
                  "15250474 111 18271509966553606847",
                  "17834072 33 18413106164741043358",
                  "17844677 252 18338241453167071669",
                  "1813 80 17022908921299639700",
                  "18335252 98 18334863861633220259",
                  "19427546 62 18261395619745835266",
                  "200 152 18202280299753132137",
                  "20645477 70 18339924814365229454",
                  "21065198 48 18342742870945612369",
                  "21150785 3 16128656383624239680",
                  "21267235 1 18341057328146979526",
                  "220451 1 17989487433531579935",
                  "22224240 67 18261387897552983712",
                  "23081809 10 18060134311359380857",
                  "23402539 116 18202557368378409373",
                  "23402655 69 18341894108404381942",
                  "23536379 177 18410855443623474065",
                  "23559900 14 18341325708037540817",
                  "239999 70 18272376339430791846",
                  "29717793 49 17918279723163440238",
                  "300161 21 18408880750161252509",
                  "3004659 81 18410857616682136586",
                  "335352 9 18409453584053156366",
                  "33824 294 18333731300073780866",
                  "34797466 226 17489595592628172740",
                  "3545911 37 18410012156242737229",
                  "4073 2 18041285455795602146",
                  "4214541 1 18339924822923314033",
                  "42630746 31 18410856551946783734",
                  "4325135 7 18412262852202361412",
                  "474 4 18041284365316812164",
                  "5104073 3 18410014295157368697",
                  "542803 24 17418096511762931817",
                  "59755656 215 18408327679260346726",
                  "6025842 7 18411700968076341982",
                  "67856867 119 18265052612114930221",
                  "77779 3 18410857637771584915",
                  "8272917 22 18411703162725327110",
                  "90127 26 17968385524345002649",
                  "9971528 1 17894635829319799460"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 36753, 10, -2 },
                  { 1625, 10, -2 },
                  { 179, 10, -2 },
                  { 63, 10, -2 },
                  { 646, 10, -2 },
                  { 73, 10, -2 },
                  { 0, 10, 0 },
                  { -229, 10, -2 },
                  { -116, 10, -2 },
                  { -201, 10, -2 },
                  { 1, 10, -1 },
                  { 9, 10, -2 },
                  { -1, 10, -2 },
                  { -67, 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 { 783426, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2046, 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 "2012.02.08"
            },
            value ivec {
              1,
              10,
              9,
              6,
              8,
              5,
              3,
              2,
              7,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "27",
          "1 -0.23",
          "10 -0.15",
          "11 0.08",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 0.08",
          "16 -0.14",
          "17 0.71",
          "18 0.28",
          "19 0.28",
          "2 -0.36",
          "20 0.15",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "3 -0.36",
          "4 -0.57",
          "5 0.03",
          "6 -0.18",
          "7 0.08",
          "8 -0.15",
          "9 -0.15"
        }
      },
      {
        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 { 4, 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 {
          "5",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "6 1 7 14 15 16 17 rings",
          "6 5 8 9 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}