PC-Compounds ::= {
  {
    id {
      id cid 91604
    },
    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
      },
      element {
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15
      },
      aid2 {
        11,
        37,
        15,
        5,
        7,
        12,
        6,
        9,
        15,
        16,
        6,
        17,
        18,
        19,
        20,
        8,
        21,
        22,
        10,
        23,
        24,
        12,
        25,
        26,
        11,
        27,
        28,
        13,
        14,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 6,
        top 9,
        bottom 15,
        below 16,
        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
        },
        conformers {
          {
            x {
              { 4139, 10, -3 },
              { -15711, 10, -4 },
              { -10249, 10, -4 },
              { -31357, 10, -4 },
              { -13895, 10, -4 },
              { -2795, 10, -3 },
              { 1864, 10, -4 },
              { 14376, 10, -4 },
              { -29351, 10, -4 },
              { 17617, 10, -4 },
              { 30564, 10, -4 },
              { -17392, 10, -4 },
              { 29867, 10, -4 },
              { 33453, 10, -4 },
              { -23226, 10, -4 },
              { -41828, 10, -4 },
              { -6635, 10, -4 },
              { -13247, 10, -4 },
              { -28867, 10, -4 },
              { -35277, 10, -4 },
              { 3681, 10, -4 },
              { 49, 10, -4 },
              { 13182, 10, -4 },
              { 22684, 10, -4 },
              { -38176, 10, -4 },
              { -28722, 10, -4 },
              { 9327, 10, -4 },
              { 18588, 10, -4 },
              { -14527, 10, -4 },
              { 2899, 10, -3 },
              { 21419, 10, -4 },
              { 39077, 10, -4 },
              { 25485, 10, -4 },
              { 4292, 10, -3 },
              { 34549, 10, -4 },
              { -245, 10, -2 },
              { 40867, 10, -4 }
            },
            y {
              { -4491, 10, -4 },
              { 23161, 10, -4 },
              { -13164, 10, -4 },
              { 6337, 10, -4 },
              { -9456, 10, -4 },
              { -3509, 10, -4 },
              { -21862, 10, -4 },
              { -15403, 10, -4 },
              { 137, 10, -4 },
              { -2126, 10, -4 },
              { 4684, 10, -4 },
              { -8884, 10, -4 },
              { 8685, 10, -4 },
              { 17014, 10, -4 },
              { 18877, 10, -4 },
              { 9463, 10, -4 },
              { -2164, 10, -4 },
              { -18291, 10, -4 },
              { 1276, 10, -4 },
              { -11687, 10, -4 },
              { -24183, 10, -4 },
              { -31469, 10, -4 },
              { -13976, 10, -4 },
              { -22434, 10, -4 },
              { -5916, 10, -4 },
              { 7871, 10, -4 },
              { 4954, 10, -4 },
              { -4189, 10, -4 },
              { -1191, 10, -3 },
              { -44, 10, -4 },
              { 15372, 10, -4 },
              { 13794, 10, -4 },
              { 24477, 10, -4 },
              { 2169, 10, -3 },
              { 14232, 10, -4 },
              { 24316, 10, -4 },
              { -11226, 10, -4 }
            },
            z {
              { 1489, 10, -4 },
              { 4839, 10, -4 },
              { 2045, 10, -4 },
              { -2332, 10, -4 },
              { -12097, 10, -4 },
              { -13509, 10, -4 },
              { 368, 10, -3 },
              { -2313, 10, -4 },
              { 11535, 10, -4 },
              { 4676, 10, -4 },
              { -207, 10, -4 },
              { 12591, 10, -4 },
              { -14961, 10, -4 },
              { 8421, 10, -4 },
              { -3857, 10, -4 },
              { -3314, 10, -4 },
              { -15888, 10, -4 },
              { -18562, 10, -4 },
              { -23337, 10, -4 },
              { -13324, 10, -4 },
              { 1425, 10, -3 },
              { -1295, 10, -4 },
              { -131, 10, -2 },
              { -1004, 10, -4 },
              { 13983, 10, -4 },
              { 1928, 10, -3 },
              { 3519, 10, -4 },
              { 15423, 10, -4 },
              { 2263, 10, -3 },
              { -21511, 10, -4 },
              { -16907, 10, -4 },
              { -18007, 10, -4 },
              { 7596, 10, -4 },
              { 548, 10, -3 },
              { 18965, 10, -4 },
              { -13376, 10, -4 },
              { -5497, 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 "000165D400000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 18226, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 25372, 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 {
                  "10498660 4 18339918311431159613",
                  "11137873 295 10519988162387966835",
                  "11615756 256 18188504500893245268",
                  "11615756 56 18413105078399459456",
                  "11715629 250 18201996642463510732",
                  "12596599 1 17346327036794802669",
                  "13618510 140 18335422335465477092",
                  "13764800 53 18187374241589153555",
                  "13897977 13 17749685098100470623",
                  "14251745 187 17986375892517836056",
                  "14289901 80 14201400525316340614",
                  "14787075 74 18187370982373757115",
                  "15775835 57 18202563951819299929",
                  "17802600 8 18341325639286116496",
                  "18186145 218 17988370355403011258",
                  "18981168 100 18115611252069003927",
                  "19107657 9 18260838093835001220",
                  "20112054 60 18337107968532334368",
                  "20233049 118 18410292493770435472",
                  "20304884 271 18050570642851037209",
                  "20653085 51 18055637218275440255",
                  "21524375 3 18411702079876876530",
                  "23419403 2 10801535823199905935",
                  "23557571 272 17913211154916584958",
                  "27216 239 18114463486504619865",
                  "305870 269 18189330182559951082",
                  "4028521 119 18340757200216966869",
                  "526903 126 18342447188291218841",
                  "5939293 188 16320054591652256697",
                  "8050 44 18261949631429267013",
                  "81228 2 17692254457729789322"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 29695, 10, -2 },
                  { 659, 10, -2 },
                  { 216, 10, -2 },
                  { 13, 10, -1 },
                  { 447, 10, -2 },
                  { 38, 10, -2 },
                  { -21, 10, -2 },
                  { 245, 10, -2 },
                  { -13, 10, -2 },
                  { -23, 10, -2 },
                  { 23, 10, -2 },
                  { -32, 10, -2 },
                  { 3, 10, -2 },
                  { 8, 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 { 584613, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 176, 10, 0 }
              }
            }
          }
        },
        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 {
              3,
              28,
              85,
              43,
              62,
              20,
              8,
              70,
              41,
              6,
              83,
              40,
              37,
              84,
              55,
              44,
              80,
              2,
              77,
              31,
              49,
              23,
              38,
              63,
              61,
              26,
              67,
              46,
              11,
              74,
              5,
              65,
              22,
              73,
              27,
              10,
              82,
              86,
              32,
              56,
              13,
              19,
              54,
              29,
              35,
              24,
              58,
              18,
              71,
              66,
              4,
              45,
              60,
              51,
              64,
              87,
              14,
              21,
              59,
              72,
              48,
              88,
              17,
              30,
              81,
              76,
              89,
              34,
              50,
              78,
              25,
              15,
              52,
              33,
              53,
              39,
              7,
              90,
              16,
              47,
              1,
              75,
              12,
              36,
              57,
              68,
              42,
              9,
              69,
              79
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "13",
          "1 -0.68",
          "11 0.28",
          "12 -0.29",
          "15 0.45",
          "2 -0.57",
          "29 0.15",
          "3 -0.28",
          "36 0.06",
          "37 0.4",
          "4 0.06",
          "5 0.14",
          "7 0.14",
          "9 0.14"
        }
      },
      {
        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 { 58, 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 {
          "5",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "3 11 13 14 hydrophobe",
          "6 3 4 5 6 9 12 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      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 2
    }
  }
}