PC-Compounds ::= {
  {
    id {
      id cid 118170
    },
    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,
        55,
        56,
        57,
        58
      },
      element {
        o,
        o,
        n,
        n,
        n,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        8,
        11,
        10,
        11,
        6,
        9,
        12,
        5,
        21,
        22,
        8,
        28,
        29,
        10,
        13,
        14,
        30,
        31,
        32,
        15,
        33,
        34,
        35,
        36,
        16,
        37,
        17,
        18,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        19,
        50,
        20,
        51,
        21,
        52,
        21,
        53,
        23,
        24,
        25,
        54,
        26,
        55,
        27,
        56,
        27,
        57,
        58
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 1,
        top 2,
        bottom 16,
        below 37,
        parity any,
        type tetrahedral
      }
    },
    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,
          55,
          56,
          57,
          58
        },
        conformers {
          {
            x {
              { -42119, 10, -4 },
              { -53779, 10, -4 },
              { -13487, 10, -4 },
              { 37657, 10, -4 },
              { 36884, 10, -4 },
              { -25043, 10, -4 },
              { -55641, 10, -4 },
              { -3098, 10, -3 },
              { -15412, 10, -4 },
              { -46266, 10, -4 },
              { -4547, 10, -3 },
              { -663, 10, -4 },
              { -62708, 10, -4 },
              { -65898, 10, -4 },
              { -11877, 10, -4 },
              { -53497, 10, -4 },
              { 1162, 10, -4 },
              { 10275, 10, -4 },
              { 13923, 10, -4 },
              { 23039, 10, -4 },
              { 24863, 10, -4 },
              { 49742, 10, -4 },
              { 59903, 10, -4 },
              { 52345, 10, -4 },
              { 72667, 10, -4 },
              { 6511, 10, -3 },
              { 7527, 10, -3 },
              { -23197, 10, -4 },
              { -32728, 10, -4 },
              { -49573, 10, -4 },
              { -2338, 10, -3 },
              { -34287, 10, -4 },
              { -10003, 10, -4 },
              { -2597, 10, -3 },
              { -38962, 10, -4 },
              { -40803, 10, -4 },
              { -36457, 10, -4 },
              { -69215, 10, -4 },
              { -68913, 10, -4 },
              { -55441, 10, -4 },
              { -72093, 10, -4 },
              { -60894, 10, -4 },
              { -72571, 10, -4 },
              { -13712, 10, -4 },
              { -1417, 10, -4 },
              { -18044, 10, -4 },
              { -62355, 10, -4 },
              { -56978, 10, -4 },
              { -47625, 10, -4 },
              { -6931, 10, -4 },
              { 9571, 10, -4 },
              { 14928, 10, -4 },
              { 31511, 10, -4 },
              { 58252, 10, -4 },
              { 44488, 10, -4 },
              { 8057, 10, -3 },
              { 67139, 10, -4 },
              { 85205, 10, -4 }
            },
            y {
              { 5291, 10, -4 },
              { -15045, 10, -4 },
              { 27958, 10, -4 },
              { 5404, 10, -4 },
              { -6936, 10, -4 },
              { 20347, 10, -4 },
              { -34498, 10, -4 },
              { 13016, 10, -4 },
              { 41811, 10, -4 },
              { -24245, 10, -4 },
              { -5192, 10, -4 },
              { 22302, 10, -4 },
              { -42736, 10, -4 },
              { -27722, 10, -4 },
              { 51323, 10, -4 },
              { 592, 10, -4 },
              { 9097, 10, -4 },
              { 29881, 10, -4 },
              { 347, 10, -3 },
              { 24253, 10, -4 },
              { 11048, 10, -4 },
              { -12611, 10, -4 },
              { -6969, 10, -4 },
              { -2388, 10, -3 },
              { -12594, 10, -4 },
              { -29505, 10, -4 },
              { -2386, 10, -3 },
              { 13656, 10, -4 },
              { 27143, 10, -4 },
              { -41296, 10, -4 },
              { 655, 10, -3 },
              { 2017, 10, -3 },
              { 44147, 10, -4 },
              { 43403, 10, -4 },
              { -29391, 10, -4 },
              { -18804, 10, -4 },
              { -10082, 10, -4 },
              { -36538, 10, -4 },
              { -50515, 10, -4 },
              { -47695, 10, -4 },
              { -35208, 10, -4 },
              { -2177, 10, -3 },
              { -21097, 10, -4 },
              { 6166, 10, -3 },
              { 50592, 10, -4 },
              { 49349, 10, -4 },
              { 5863, 10, -4 },
              { -7358, 10, -4 },
              { 7753, 10, -4 },
              { 2655, 10, -4 },
              { 40167, 10, -4 },
              { -6793, 10, -4 },
              { 30219, 10, -4 },
              { 1678, 10, -4 },
              { -28341, 10, -4 },
              { -8234, 10, -4 },
              { -38281, 10, -4 },
              { -28247, 10, -4 }
            },
            z {
              { -1905, 10, -4 },
              { -4754, 10, -4 },
              { 159, 10, -3 },
              { 1278, 10, -4 },
              { -78, 10, -3 },
              { 5733, 10, -4 },
              { 9492, 10, -4 },
              { -6176, 10, -4 },
              { -2718, 10, -4 },
              { 3055, 10, -4 },
              { -1103, 10, -3 },
              { 1513, 10, -4 },
              { -125, 10, -3 },
              { 18605, 10, -4 },
              { 8553, 10, -4 },
              { -22614, 10, -4 },
              { 562, 10, -3 },
              { -2671, 10, -4 },
              { 5541, 10, -4 },
              { -2748, 10, -4 },
              { 1357, 10, -4 },
              { -863, 10, -4 },
              { 685, 10, -3 },
              { -8662, 10, -4 },
              { 6764, 10, -4 },
              { -8746, 10, -4 },
              { -1033, 10, -4 },
              { 14212, 10, -4 },
              { 9682, 10, -4 },
              { 15601, 10, -4 },
              { -10717, 10, -4 },
              { -1379, 10, -3 },
              { -11954, 10, -4 },
              { -5279, 10, -4 },
              { -3305, 10, -4 },
              { 10853, 10, -4 },
              { -14945, 10, -4 },
              { -7511, 10, -4 },
              { 3327, 10, -4 },
              { -7771, 10, -4 },
              { 23657, 10, -4 },
              { 26315, 10, -4 },
              { 12991, 10, -4 },
              { 5446, 10, -4 },
              { 1165, 10, -3 },
              { 17391, 10, -4 },
              { -18894, 10, -4 },
              { -29291, 10, -4 },
              { -28434, 10, -4 },
              { 8871, 10, -4 },
              { -602, 10, -3 },
              { 8989, 10, -4 },
              { -6032, 10, -4 },
              { 13228, 10, -4 },
              { -14702, 10, -4 },
              { 12806, 10, -4 },
              { -14816, 10, -4 },
              { -109, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0001CD9A0000000A"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 824166, 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 { 30484, 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 {
                  "10319688 140 17976544132762493477",
                  "10391435 84 18339066143064993248",
                  "11273773 46 18408316693203930863",
                  "11315621 136 18261110811273168178",
                  "117089 54 18337677515714615803",
                  "11756154 5 18410284830889935406",
                  "11809386 21 18265326201694663352",
                  "12107183 9 18270136720608023441",
                  "12342043 65 17970630916853381379",
                  "12645989 146 18267588090487819079",
                  "13911852 28 18267585891827586015",
                  "14211702 104 18343024359329646286",
                  "14251764 75 8827478577459942875",
                  "14420673 8 18408605877593975547",
                  "14429380 30 18410573985367813566",
                  "14647877 103 12031790288092180394",
                  "14950920 106 15194703732069597603",
                  "15351339 4 17822279176382991579",
                  "15467298 65 17972030341299829226",
                  "15510800 12 18410846694575158263",
                  "15728490 83 18337962186094104579",
                  "15803439 3 14129057040811838593",
                  "17492 89 18410575127734675381",
                  "17627616 140 17897438389654164099",
                  "17686467 74 18410848859945368960",
                  "19053607 189 9078297461003457015",
                  "19246450 95 18126025793103471537",
                  "20398071 356 18410296938603034115",
                  "21196832 93 18261118512677537846",
                  "21307412 95 18335125498308419815",
                  "229767 8 17972046000856026795",
                  "23191077 185 9439404592867175853",
                  "23379529 103 18337109076781674159",
                  "23536364 44 18114179744228542179",
                  "23569914 152 11892983444014155336",
                  "2747138 104 18342452630705398722",
                  "2838139 119 8286191743658806968",
                  "3862424 121 17914925096472100718",
                  "6431902 208 18342452608571510710",
                  "7970288 3 18410855477561608839",
                  "9980921 52 17554593369267016687",
                  "999808 66 18342739606712847895"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 52897, 10, -2 },
                  { 206, 10, -1 },
                  { 635, 10, -2 },
                  { 122, 10, -2 },
                  { 1319, 10, -2 },
                  { 311, 10, -2 },
                  { -23, 10, -2 },
                  { -3316, 10, -2 },
                  { -5, 10, -2 },
                  { -707, 10, -2 },
                  { 113, 10, -2 },
                  { -192, 10, -2 },
                  { -47, 10, -2 },
                  { 238, 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 { 10819, 10, -1 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3071, 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 {
              10,
              38,
              24,
              20,
              39,
              77,
              72,
              48,
              51,
              41,
              56,
              52,
              53,
              84,
              22,
              27,
              64,
              1,
              71,
              87,
              47,
              35,
              61,
              76,
              50,
              86,
              18,
              15,
              91,
              34,
              90,
              80,
              37,
              75,
              89,
              92,
              8,
              26,
              59,
              4,
              43,
              81,
              60,
              36,
              16,
              93,
              83,
              30,
              85,
              45,
              14,
              31,
              82,
              55,
              58,
              13,
              79,
              12,
              88,
              73,
              57,
              67,
              40,
              7,
              29,
              69,
              6,
              74,
              54,
              49,
              63,
              46,
              19,
              70,
              23,
              9,
              32,
              17,
              42,
              2,
              28,
              11,
              68,
              33,
              44,
              78,
              3,
              66,
              5,
              62,
              21,
              25,
              65
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "31",
          "1 -0.56",
          "10 0.28",
          "11 0.56",
          "12 0.1",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.56",
          "20 -0.15",
          "21 0.18",
          "22 0.18",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "3 -0.84",
          "4 -0.18",
          "5 -0.18",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "6 0.37",
          "8 0.28",
          "9 0.37"
        }
      },
      {
        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 { 11, 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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 cation",
          "3 7 13 14 hydrophobe",
          "6 12 17 18 19 20 21 rings",
          "6 22 23 24 25 26 27 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}