PC-Compounds ::= {
  {
    id {
      id cid 65914
    },
    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,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30
      },
      aid2 {
        17,
        21,
        15,
        25,
        19,
        20,
        19,
        9,
        10,
        31,
        13,
        16,
        8,
        9,
        11,
        10,
        12,
        16,
        14,
        13,
        15,
        17,
        32,
        19,
        18,
        33,
        34,
        35,
        36,
        18,
        37,
        23,
        24,
        38,
        22,
        39,
        40,
        26,
        27,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        28,
        50,
        29,
        51,
        30,
        52,
        30,
        53,
        54
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54
        },
        conformers {
          {
            x {
              { 36277, 10, -4 },
              { -9706, 10, -4 },
              { -54121, 10, -4 },
              { -37669, 10, -4 },
              { -12488, 10, -4 },
              { -41301, 10, -4 },
              { -13459, 10, -4 },
              { 248, 10, -4 },
              { -21135, 10, -4 },
              { 53, 10, -3 },
              { -20052, 10, -4 },
              { 12469, 10, -4 },
              { -33894, 10, -4 },
              { 12426, 10, -4 },
              { -12901, 10, -4 },
              { -34984, 10, -4 },
              { 24444, 10, -4 },
              { 24399, 10, -4 },
              { -41718, 10, -4 },
              { -60121, 10, -4 },
              { 35659, 10, -4 },
              { 496, 10, -2 },
              { -51054, 10, -4 },
              { -73914, 10, -4 },
              { -287, 10, -3 },
              { 55418, 10, -4 },
              { 56574, 10, -4 },
              { 68376, 10, -4 },
              { 69533, 10, -4 },
              { 75434, 10, -4 },
              { -15301, 10, -4 },
              { 12197, 10, -4 },
              { 12397, 10, -4 },
              { -1861, 10, -3 },
              { -3807, 10, -4 },
              { -4115, 10, -3 },
              { 33782, 10, -4 },
              { -61371, 10, -4 },
              { 30019, 10, -4 },
              { 30975, 10, -4 },
              { -5587, 10, -3 },
              { -41567, 10, -4 },
              { -48592, 10, -4 },
              { -78927, 10, -4 },
              { -8017, 10, -3 },
              { -73238, 10, -4 },
              { 6574, 10, -4 },
              { -677, 10, -4 },
              { -9133, 10, -4 },
              { 50024, 10, -4 },
              { 52091, 10, -4 },
              { 72973, 10, -4 },
              { 75033, 10, -4 },
              { 85526, 10, -4 }
            },
            y {
              { 10017, 10, -4 },
              { -16234, 10, -4 },
              { -9957, 10, -4 },
              { -21794, 10, -4 },
              { 34959, 10, -4 },
              { 12146, 10, -4 },
              { 12704, 10, -4 },
              { 16645, 10, -4 },
              { 24345, 10, -4 },
              { 30579, 10, -4 },
              { 357, 10, -4 },
              { 9617, 10, -4 },
              { 834, 10, -4 },
              { 37859, 10, -4 },
              { -12758, 10, -4 },
              { 24067, 10, -4 },
              { 16759, 10, -4 },
              { 30672, 10, -4 },
              { -11403, 10, -4 },
              { -21722, 10, -4 },
              { -4211, 10, -4 },
              { -9746, 10, -4 },
              { -27354, 10, -4 },
              { -1825, 10, -3 },
              { -28674, 10, -4 },
              { -12884, 10, -4 },
              { -11691, 10, -4 },
              { -18034, 10, -4 },
              { -16839, 10, -4 },
              { -20011, 10, -4 },
              { 44663, 10, -4 },
              { -1127, 10, -4 },
              { 48696, 10, -4 },
              { -20705, 10, -4 },
              { -12226, 10, -4 },
              { 32959, 10, -4 },
              { 36092, 10, -4 },
              { -29116, 10, -4 },
              { -8319, 10, -4 },
              { -7465, 10, -4 },
              { -35726, 10, -4 },
              { -31036, 10, -4 },
              { -19672, 10, -4 },
              { -27057, 10, -4 },
              { -14066, 10, -4 },
              { -10599, 10, -4 },
              { -2816, 10, -3 },
              { -30829, 10, -4 },
              { -36715, 10, -4 },
              { -11363, 10, -4 },
              { -9235, 10, -4 },
              { -20496, 10, -4 },
              { -18373, 10, -4 },
              { -24016, 10, -4 }
            },
            z {
              { -2204, 10, -4 },
              { 15787, 10, -4 },
              { -1213, 10, -4 },
              { 97, 10, -2 },
              { 32, 10, -4 },
              { 3176, 10, -4 },
              { 1179, 10, -4 },
              { 22, 10, -4 },
              { 1153, 10, -4 },
              { -673, 10, -4 },
              { 2246, 10, -4 },
              { -502, 10, -4 },
              { 3202, 10, -4 },
              { -1862, 10, -4 },
              { 2378, 10, -4 },
              { 2144, 10, -4 },
              { -1695, 10, -4 },
              { -2364, 10, -4 },
              { 4354, 10, -4 },
              { -6736, 10, -4 },
              { -1473, 10, -4 },
              { -1869, 10, -4 },
              { -17574, 10, -4 },
              { -12128, 10, -4 },
              { 16461, 10, -4 },
              { -14101, 10, -4 },
              { 1, 10, 0 },
              { -1447, 10, -3 },
              { 9633, 10, -4 },
              { -2603, 10, -4 },
              { -24, 10, -3 },
              { 27, 10, -3 },
              { -2384, 10, -4 },
              { -2547, 10, -4 },
              { -3638, 10, -4 },
              { 2147, 10, -4 },
              { -3288, 10, -4 },
              { 1271, 10, -4 },
              { -9954, 10, -4 },
              { 7914, 10, -4 },
              { -22732, 10, -4 },
              { -13561, 10, -4 },
              { -24992, 10, -4 },
              { -16255, 10, -4 },
              { -417, 10, -3 },
              { -1994, 10, -3 },
              { 10955, 10, -4 },
              { 26952, 10, -4 },
              { 1248, 10, -3 },
              { -2341, 10, -3 },
              { 19588, 10, -4 },
              { -23997, 10, -4 },
              { 18872, 10, -4 },
              { -2889, 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 "0001017A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 915626, 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 { 56009, 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 {
                  "10050765 1 18411419522648113132",
                  "10411042 1 18411419526931790397",
                  "10693767 8 18055339500160100311",
                  "10917259 69 18268707209485027893",
                  "11607047 403 16766731749013477873",
                  "1200032 147 9943531834069599204",
                  "12107698 1 18412825798071928878",
                  "12202916 173 18410853270307797006",
                  "12645989 146 18341900692769231726",
                  "12760667 363 18410014338333900683",
                  "12788726 201 18117844292267471744",
                  "13402501 40 18270122297686005430",
                  "13533116 47 18268710682847122937",
                  "1361 87 17750245848941395075",
                  "13631057 29 18337674114600748498",
                  "13782708 43 17917424286269970574",
                  "14068700 675 18411981351767245584",
                  "14117953 113 18343577439717364135",
                  "14347332 77 18411418401528773405",
                  "14394314 77 18262800645319734048",
                  "14725015 67 18409724062763595730",
                  "14790565 3 16898216335704697640",
                  "14866123 147 18337962186294266041",
                  "14931854 50 17895195472338943162",
                  "15183329 4 17822011991347548906",
                  "15274700 147 15029248784125653318",
                  "15351339 4 17968933085678834810",
                  "15420108 30 17838349484496185017",
                  "15510800 12 18060140903453712172",
                  "15927050 60 17905046958762687025",
                  "17138139 8 17822013095412152858",
                  "17492 89 18265619960056229633",
                  "17627616 140 17752202790892578730",
                  "19301676 85 18335701675781327035",
                  "19841028 212 18339640169924291395",
                  "19958102 18 17822008726881967766",
                  "20028762 73 18272651264018257062",
                  "20775438 99 17692790993449632855",
                  "21279426 13 18187920746777572951",
                  "21307412 95 18268711597664744709",
                  "22311459 1 18192714436327265097",
                  "23522609 53 18051450406635846420",
                  "23536364 44 18262501646839006509",
                  "23559900 14 18410008866456661360",
                  "23569943 247 18341333375251048595",
                  "23622692 118 18411981364457001140",
                  "3004659 81 18113342994837192172",
                  "32027 91 18267021837745874771",
                  "335352 9 18336549305194379021",
                  "3383291 50 18334857233887195010",
                  "3882209 13 17621286441551028314",
                  "397830 11 17988910181621757128",
                  "444769 64 18410580566196747065",
                  "5104073 3 18272941534855829625",
                  "5718773 13 18342173392752794455",
                  "6138700 20 18335985289671836587",
                  "6376802 137 17988928863885664752",
                  "7970288 3 18411697682104678654",
                  "9709674 26 18264214784117115944"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 58395, 10, -2 },
                  { 1794, 10, -2 },
                  { 451, 10, -2 },
                  { 12, 10, -1 },
                  { 1354, 10, -2 },
                  { 309, 10, -2 },
                  { -5, 10, -2 },
                  { -2079, 10, -2 },
                  { -521, 10, -2 },
                  { -165, 10, -2 },
                  { -26, 10, -2 },
                  { 14, 10, -2 },
                  { -115, 10, -2 },
                  { -107, 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 { 1279162, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3178, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              39,
              32,
              37,
              4,
              3,
              43,
              48,
              20,
              27,
              41,
              15,
              17,
              36,
              38,
              44,
              14,
              35,
              30,
              33,
              31,
              42,
              26,
              7,
              21,
              29,
              12,
              24,
              47,
              11,
              10,
              40,
              16,
              22,
              25,
              28,
              45,
              46,
              5,
              23,
              2,
              13,
              19,
              34,
              9,
              6,
              8,
              18
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "36",
          "1 -0.36",
          "10 -0.15",
          "11 -0.14",
          "12 -0.15",
          "13 0.4",
          "14 -0.15",
          "15 0.42",
          "16 0.16",
          "17 0.08",
          "18 -0.15",
          "19 0.63",
          "2 -0.56",
          "20 0.28",
          "21 0.42",
          "22 -0.14",
          "25 0.28",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.43",
          "30 -0.15",
          "31 0.27",
          "32 0.15",
          "33 0.15",
          "36 0.15",
          "37 0.15",
          "4 -0.57",
          "5 0.03",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "6 -0.62",
          "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 { 8, 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 {
          "11",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 5 donor",
          "1 6 acceptor",
          "3 20 23 24 hydrophobe",
          "5 5 7 8 9 10 rings",
          "6 22 26 27 28 29 30 rings",
          "6 6 7 9 11 13 16 rings",
          "6 8 10 12 14 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}