PC-Compounds ::= {
  {
    id {
      id cid 23939659
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        17,
        17,
        17,
        17,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21
      },
      aid2 {
        10,
        15,
        7,
        11,
        16,
        42,
        16,
        18,
        15,
        18,
        32,
        8,
        12,
        13,
        9,
        22,
        23,
        10,
        14,
        11,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        15,
        16,
        18,
        19,
        33,
        34,
        20,
        35,
        36,
        21,
        37,
        38,
        39,
        40,
        41
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
      }
    },
    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
        },
        conformers {
          {
            x {
              { -549, 10, -4 },
              { -40323, 10, -4 },
              { -17387, 10, -4 },
              { 2004, 10, -4 },
              { 27556, 10, -4 },
              { 16797, 10, -4 },
              { -4388, 10, -3 },
              { -33787, 10, -4 },
              { -19755, 10, -4 },
              { -17178, 10, -4 },
              { -27645, 10, -4 },
              { -44872, 10, -4 },
              { -57775, 10, -4 },
              { -7737, 10, -4 },
              { 3467, 10, -4 },
              { -6959, 10, -4 },
              { 41193, 10, -4 },
              { 28001, 10, -4 },
              { 53538, 10, -4 },
              { 66579, 10, -4 },
              { 78711, 10, -4 },
              { -35646, 10, -4 },
              { -35174, 10, -4 },
              { -2849, 10, -3 },
              { -2544, 10, -3 },
              { -51368, 10, -4 },
              { -35149, 10, -4 },
              { -48898, 10, -4 },
              { -65098, 10, -4 },
              { -61296, 10, -4 },
              { -57675, 10, -4 },
              { 18848, 10, -4 },
              { 41114, 10, -4 },
              { 41551, 10, -4 },
              { 53498, 10, -4 },
              { 53023, 10, -4 },
              { 67193, 10, -4 },
              { 66712, 10, -4 },
              { 78544, 10, -4 },
              { 79029, 10, -4 },
              { 87919, 10, -4 },
              { -16685, 10, -4 }
            },
            y {
              { 15403, 10, -4 },
              { 16556, 10, -4 },
              { -29793, 10, -4 },
              { -30309, 10, -4 },
              { 16663, 10, -4 },
              { -4318, 10, -4 },
              { 4527, 10, -4 },
              { -6756, 10, -4 },
              { -1657, 10, -4 },
              { 11874, 10, -4 },
              { 22458, 10, -4 },
              { 7112, 10, -4 },
              { 535, 10, -4 },
              { -9287, 10, -4 },
              { -1248, 10, -4 },
              { -23671, 10, -4 },
              { -3181, 10, -4 },
              { 4422, 10, -4 },
              { 5826, 10, -4 },
              { -2162, 10, -4 },
              { 7008, 10, -4 },
              { -10408, 10, -4 },
              { -15161, 10, -4 },
              { 27561, 10, -4 },
              { 29976, 10, -4 },
              { 15701, 10, -4 },
              { 9438, 10, -4 },
              { -1608, 10, -4 },
              { 8434, 10, -4 },
              { -8745, 10, -4 },
              { -824, 10, -4 },
              { -14276, 10, -4 },
              { -9335, 10, -4 },
              { -9957, 10, -4 },
              { 12045, 10, -4 },
              { 12714, 10, -4 },
              { -8978, 10, -4 },
              { -8312, 10, -4 },
              { 13747, 10, -4 },
              { 13079, 10, -4 },
              { 111, 10, -3 },
              { -39567, 10, -4 }
            },
            z {
              { -1374, 10, -4 },
              { -5407, 10, -4 },
              { -6569, 10, -4 },
              { 5278, 10, -4 },
              { -928, 10, -4 },
              { -259, 10, -4 },
              { 176, 10, -3 },
              { -1596, 10, -4 },
              { -1248, 10, -4 },
              { -1715, 10, -4 },
              { -2026, 10, -4 },
              { 16881, 10, -4 },
              { -3395, 10, -4 },
              { -688, 10, -4 },
              { -693, 10, -4 },
              { -207, 10, -4 },
              { 301, 10, -4 },
              { -287, 10, -4 },
              { 29, 10, -3 },
              { 948, 10, -4 },
              { 934, 10, -4 },
              { -11784, 10, -4 },
              { 5299, 10, -4 },
              { 7623, 10, -4 },
              { -9671, 10, -4 },
              { 18908, 10, -4 },
              { 21337, 10, -4 },
              { 22147, 10, -4 },
              { -1358, 10, -4 },
              { 123, 10, -3 },
              { -14272, 10, -4 },
              { 174, 10, -4 },
              { 9378, 10, -4 },
              { -8315, 10, -4 },
              { -875, 10, -3 },
              { 8816, 10, -4 },
              { -7614, 10, -4 },
              { 10021, 10, -4 },
              { 9559, 10, -4 },
              { -817, 10, -3 },
              { 1407, 10, -4 },
              { -6119, 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 "016D4A4B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 488638, 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 { 50864, 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 18261106414176619624",
                  "10411042 1 17906169908339026159",
                  "10906281 52 18130245816939804020",
                  "11315181 36 17846780732081802760",
                  "11524674 6 17418089923821430550",
                  "12236239 1 17895193264814988552",
                  "12390115 104 18200605674202723153",
                  "12616971 3 17386005122514005476",
                  "12788726 201 17916866807967618200",
                  "12838862 33 18337371790924757892",
                  "13140716 1 18265625458252717537",
                  "13583140 156 16950556688605844481",
                  "14251764 18 18413670223334175148",
                  "14866123 147 18336827601452328498",
                  "15042514 8 18264210386482204315",
                  "15183329 4 18411699868738436578",
                  "15196674 1 18337670789367659446",
                  "15849732 13 17749391468645868004",
                  "15927050 60 18409728452543075338",
                  "16945 1 18262532416200881773",
                  "19591789 44 18410855477804137003",
                  "20281389 69 18335136493214213344",
                  "20645477 56 18410571786618909988",
                  "20681677 155 18334572469560880602",
                  "21033648 29 18339626880842180400",
                  "21236236 1 18342174522266142895",
                  "21267235 1 18408327704460626421",
                  "21478907 32 17907577283164342871",
                  "21524375 3 18342739620008887943",
                  "22224240 67 18412832378557548833",
                  "23198884 109 16773800285719146698",
                  "23402539 116 18342451564756963420",
                  "23559900 14 18201150057750716440",
                  "23622692 88 18186803595465749220",
                  "2748010 2 17975979765838603543",
                  "283562 15 18269838627490916073",
                  "3004659 81 18334860460372503918",
                  "335352 9 18410854394987036749",
                  "350125 39 18408601448623058188",
                  "3545911 37 18342457041541898364",
                  "4073 2 18187928452428865946",
                  "4214541 1 18410854391425285548",
                  "474229 33 18409450289048283967",
                  "5104073 3 18266455585315862440",
                  "559249 180 18410289233874745190",
                  "59755656 215 18341898455396796902",
                  "59755656 520 18411974771576772046",
                  "6138700 20 18409449142223444190",
                  "6669772 16 18201442428569405862",
                  "7226269 152 18060139821375589504"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 40756, 10, -2 },
                  { 1479, 10, -2 },
                  { 237, 10, -2 },
                  { 79, 10, -2 },
                  { 2717, 10, -2 },
                  { 169, 10, -2 },
                  { -22, 10, -2 },
                  { -456, 10, -2 },
                  { -117, 10, -2 },
                  { -156, 10, -2 },
                  { 16, 10, -2 },
                  { -75, 10, -2 },
                  { -6, 10, -2 },
                  { -2, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 833121, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 238, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              12,
              31,
              35,
              43,
              16,
              13,
              28,
              6,
              15,
              5,
              17,
              10,
              39,
              14,
              29,
              4,
              30,
              25,
              21,
              32,
              36,
              19,
              9,
              8,
              27,
              3,
              42,
              26,
              41,
              37,
              2,
              20,
              7,
              40,
              38,
              22,
              44,
              24,
              23,
              34,
              33,
              18,
              11
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "18",
          "1 -0.08",
          "10 -0.14",
          "11 0.46",
          "14 -0.09",
          "15 0.1",
          "16 0.81",
          "17 0.06",
          "18 0.57",
          "2 -0.56",
          "3 -0.65",
          "32 0.37",
          "4 -0.57",
          "42 0.5",
          "5 -0.57",
          "6 -0.49",
          "7 0.28",
          "8 0.18",
          "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 { 68, 10, -1 }
      },
      {
        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 {
          "10",
          "1 2 acceptor",
          "1 21 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "3 3 4 16 anion",
          "3 7 12 13 hydrophobe",
          "5 1 9 10 14 15 rings",
          "6 2 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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 4
    }
  }
}