PC-Compounds ::= {
  {
    id {
      id cid 54681623
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        8,
        20,
        10,
        14,
        34,
        20,
        6,
        10,
        11,
        7,
        12,
        8,
        13,
        9,
        10,
        14,
        17,
        18,
        15,
        24,
        16,
        25,
        19,
        16,
        26,
        27,
        21,
        28,
        22,
        29,
        20,
        30,
        23,
        31,
        23,
        32,
        33
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 31803, 10, -4 },
              { -4505, 10, -4 },
              { 19757, 10, -4 },
              { 53483, 10, -4 },
              { -9588, 10, -4 },
              { -505, 10, -3 },
              { 875, 10, -3 },
              { 1808, 10, -3 },
              { 13953, 10, -4 },
              { -76, 10, -3 },
              { -23664, 10, -4 },
              { -13744, 10, -4 },
              { 13459, 10, -4 },
              { 24113, 10, -4 },
              { -8953, 10, -4 },
              { 4646, 10, -4 },
              { -31109, 10, -4 },
              { -29912, 10, -4 },
              { 37137, 10, -4 },
              { 41568, 10, -4 },
              { -44804, 10, -4 },
              { -43606, 10, -4 },
              { -51053, 10, -4 },
              { -24455, 10, -4 },
              { 24088, 10, -4 },
              { -15881, 10, -4 },
              { 8425, 10, -4 },
              { -26391, 10, -4 },
              { -24267, 10, -4 },
              { 44746, 10, -4 },
              { -50596, 10, -4 },
              { -48476, 10, -4 },
              { -61715, 10, -4 },
              { 10567, 10, -4 }
            },
            y {
              { 6676, 10, -4 },
              { -24326, 10, -4 },
              { -32963, 10, -4 },
              { -17, 10, -4 },
              { -1644, 10, -4 },
              { 11983, 10, -4 },
              { 1451, 10, -3 },
              { 3223, 10, -4 },
              { -9526, 10, -4 },
              { -1258, 10, -3 },
              { -4278, 10, -4 },
              { 22961, 10, -4 },
              { 27777, 10, -4 },
              { -19893, 10, -4 },
              { 36075, 10, -4 },
              { 38495, 10, -4 },
              { 448, 10, -4 },
              { -11565, 10, -4 },
              { -16873, 10, -4 },
              { -2849, 10, -4 },
              { -2112, 10, -4 },
              { -14126, 10, -4 },
              { -9398, 10, -4 },
              { 21665, 10, -4 },
              { 29994, 10, -4 },
              { 44362, 10, -4 },
              { 48673, 10, -4 },
              { 6001, 10, -4 },
              { -15239, 10, -4 },
              { -24597, 10, -4 },
              { 1537, 10, -4 },
              { -19784, 10, -4 },
              { -11395, 10, -4 },
              { -33288, 10, -4 }
            },
            z {
              { -865, 10, -4 },
              { 164, 10, -4 },
              { 483, 10, -4 },
              { -1728, 10, -4 },
              { 552, 10, -4 },
              { 867, 10, -4 },
              { 186, 10, -4 },
              { -27, 10, -3 },
              { 129, 10, -4 },
              { 471, 10, -4 },
              { -154, 10, -4 },
              { 246, 10, -3 },
              { 332, 10, -4 },
              { -54, 10, -4 },
              { 2651, 10, -4 },
              { 1465, 10, -4 },
              { -10961, 10, -4 },
              { 9965, 10, -4 },
              { -655, 10, -4 },
              { -1139, 10, -4 },
              { -11649, 10, -4 },
              { 9279, 10, -4 },
              { -1528, 10, -4 },
              { 3724, 10, -4 },
              { -297, 10, -4 },
              { 3789, 10, -4 },
              { 1615, 10, -4 },
              { -19029, 10, -4 },
              { 18497, 10, -4 },
              { -78, 10, -3 },
              { -20081, 10, -4 },
              { 17167, 10, -4 },
              { -2064, 10, -4 },
              { 3544, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0342601700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1002189, 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 { 35567, 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 17542805547606356917",
                  "10411042 1 18339080384755105618",
                  "104564 63 18269838622947664793",
                  "10616163 171 18124596379819119966",
                  "10670039 82 18264224547637680724",
                  "10906281 52 18337411399355670280",
                  "10967382 1 18339080518178315888",
                  "1100329 8 18267022954221067738",
                  "12236239 1 17561085847730577023",
                  "12403259 226 18190457345730081831",
                  "12553582 1 18412818105695772382",
                  "12788726 201 18263075535419996400",
                  "13004483 165 18267573616220379123",
                  "13134695 92 18412257367850981861",
                  "13140716 1 18123467451960158466",
                  "13544653 18 18408888416825673023",
                  "138480 1 14663580856274591089",
                  "13862211 1 18411414029537175278",
                  "13911987 19 18262530289675353030",
                  "14178342 30 17832126235486658898",
                  "14787075 74 18114468971357620554",
                  "14790565 3 18266755738473197320",
                  "14866123 147 17328580618754765187",
                  "15042514 8 18050853208390712489",
                  "15196674 1 18338798905810085542",
                  "15927050 60 17620199071483743476",
                  "16087824 20 18122909733969104089",
                  "16945 1 18339643437924430896",
                  "17357779 13 18410845547591868133",
                  "17492 89 18122622752005368102",
                  "1813 80 18059028232067356709",
                  "18785283 64 17973729365614979545",
                  "19591789 44 17400651913453030160",
                  "200 152 18272366469141991679",
                  "20510252 161 18270683061184562232",
                  "20645477 70 18191576652740766773",
                  "20905425 154 18198342849560871286",
                  "21029758 11 18410853265489719721",
                  "21041028 32 18413114970052169937",
                  "21049683 271 18116443720095332437",
                  "21267235 1 18411145723104228574",
                  "21478907 32 18266740164936586441",
                  "21641784 216 18115325401037954332",
                  "221357 26 18336533968292822621",
                  "221490 88 18191871351822003339",
                  "22182313 1 18266716104398769912",
                  "23175994 123 18409452496751021573",
                  "2334 1 17762900274494368016",
                  "23402539 116 18343861104319948894",
                  "23558518 356 17973174937034747410",
                  "23559900 14 18336539525347656353",
                  "238 59 17832663072143818325",
                  "266924 87 18265612087312552366",
                  "2748010 2 18268422452076480444",
                  "283562 15 18339362959622830248",
                  "2871803 45 18410012100809141086",
                  "3091708 16 8995060109505240649",
                  "34934 24 18339634642142950334",
                  "352729 6 17693652619733639604",
                  "3886686 26 16472870855041795577",
                  "46194498 28 17676767699260836181",
                  "5104073 3 18197211456818281546",
                  "532947 4 18197208376620224544",
                  "6438718 38 17700687368480536061",
                  "6443956 14 18409450314454357349",
                  "7164475 11 18194960734519173390",
                  "7364860 26 18266740379553452705",
                  "7471813 234 17988070193166338765",
                  "81228 2 18121495761192072185",
                  "9709674 26 17837772227515745470"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 44487, 10, -2 },
                  { 838, 10, -2 },
                  { 386, 10, -2 },
                  { 81, 10, -2 },
                  { 177, 10, -2 },
                  { 333, 10, -2 },
                  { 4, 10, -2 },
                  { -503, 10, -2 },
                  { 81, 10, -2 },
                  { -133, 10, -2 },
                  { -47, 10, -2 },
                  { 78, 10, -2 },
                  { -9, 10, -2 },
                  { 32, 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 { 1004664, 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 "2011.09.13"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2011.09.13"
            },
            value ivec {
              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 {
          "34",
          "1 -0.23",
          "10 0.62",
          "11 0.12",
          "12 -0.15",
          "13 -0.15",
          "14 0.08",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.14",
          "2 -0.57",
          "20 0.71",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.53",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.45",
          "4 -0.57",
          "5 -0.29",
          "6 0.12",
          "7 0.03",
          "8 0.05",
          "9 0.01"
        }
      },
      {
        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 { 1, 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 2 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "6 1 8 9 14 19 20 rings",
          "6 11 17 18 21 22 23 rings",
          "6 5 6 7 8 9 10 rings",
          "6 6 7 12 13 15 16 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
    }
  }
}