PC-Compounds ::= {
  {
    id {
      id cid 108046
    },
    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
      },
      element {
        f,
        f,
        o,
        n,
        n,
        n,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23
      },
      aid2 {
        24,
        25,
        15,
        41,
        8,
        9,
        10,
        11,
        12,
        16,
        16,
        21,
        16,
        20,
        11,
        26,
        27,
        12,
        28,
        29,
        13,
        30,
        31,
        32,
        33,
        34,
        35,
        14,
        36,
        37,
        15,
        38,
        39,
        17,
        40,
        18,
        19,
        22,
        42,
        23,
        43,
        24,
        44,
        24,
        45,
        25,
        46,
        25,
        47
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 15,
        above 3,
        top 14,
        bottom 17,
        below 40,
        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
        },
        conformers {
          {
            x {
              { 9072, 10, -3 },
              { -91958, 10, -4 },
              { -37917, 10, -4 },
              { 9179, 10, -4 },
              { 37044, 10, -4 },
              { 58936, 10, -4 },
              { 55155, 10, -4 },
              { 13727, 10, -4 },
              { 18185, 10, -4 },
              { -4546, 10, -4 },
              { 27884, 10, -4 },
              { 32485, 10, -4 },
              { -14172, 10, -4 },
              { -28576, 10, -4 },
              { -38701, 10, -4 },
              { 50826, 10, -4 },
              { -53018, 10, -4 },
              { -5811, 10, -3 },
              { -60773, 10, -4 },
              { 68496, 10, -4 },
              { 7216, 10, -3 },
              { -71329, 10, -4 },
              { -73991, 10, -4 },
              { 77565, 10, -4 },
              { -79269, 10, -4 },
              { 7563, 10, -4 },
              { 13465, 10, -4 },
              { 18117, 10, -4 },
              { 14836, 10, -4 },
              { -5274, 10, -4 },
              { -7667, 10, -4 },
              { 31017, 10, -4 },
              { 27912, 10, -4 },
              { 33005, 10, -4 },
              { 38782, 10, -4 },
              { -1347, 10, -3 },
              { -1187, 10, -3 },
              { -29184, 10, -4 },
              { -31267, 10, -4 },
              { -35939, 10, -4 },
              { -43675, 10, -4 },
              { -51992, 10, -4 },
              { -56872, 10, -4 },
              { 71807, 10, -4 },
              { 78507, 10, -4 },
              { -75438, 10, -4 },
              { -80167, 10, -4 }
            },
            y {
              { 6728, 10, -4 },
              { -3657, 10, -4 },
              { 8261, 10, -4 },
              { -7518, 10, -4 },
              { -2455, 10, -4 },
              { -10683, 10, -4 },
              { 12612, 10, -4 },
              { 5262, 10, -4 },
              { -18315, 10, -4 },
              { -1036, 10, -3 },
              { 8629, 10, -4 },
              { -15735, 10, -4 },
              { 371, 10, -4 },
              { -271, 10, -3 },
              { 766, 10, -3 },
              { -1, 10, -2 },
              { 4614, 10, -4 },
              { 9576, 10, -4 },
              { -3075, 10, -4 },
              { 14527, 10, -4 },
              { -8053, 10, -4 },
              { 6775, 10, -4 },
              { -5879, 10, -4 },
              { 4476, 10, -4 },
              { -953, 10, -4 },
              { 13667, 10, -4 },
              { 5025, 10, -4 },
              { -19362, 10, -4 },
              { -2787, 10, -3 },
              { -11144, 10, -4 },
              { -20031, 10, -4 },
              { 17767, 10, -4 },
              { 10727, 10, -4 },
              { -16388, 10, -4 },
              { -2373, 10, -3 },
              { 1054, 10, -4 },
              { 10249, 10, -4 },
              { -3367, 10, -4 },
              { -12603, 10, -4 },
              { 17606, 10, -4 },
              { 1551, 10, -3 },
              { 15585, 10, -4 },
              { -717, 10, -3 },
              { 24707, 10, -4 },
              { -16579, 10, -4 },
              { 10601, 10, -4 },
              { -11928, 10, -4 }
            },
            z {
              { -2717, 10, -4 },
              { -8868, 10, -4 },
              { 19354, 10, -4 },
              { 3266, 10, -4 },
              { -456, 10, -4 },
              { -3721, 10, -4 },
              { 115, 10, -3 },
              { -2343, 10, -4 },
              { -963, 10, -4 },
              { -906, 10, -4 },
              { 2404, 10, -4 },
              { 384, 10, -3 },
              { 4191, 10, -4 },
              { -2, 10, -4 },
              { 51, 10, -2 },
              { -1023, 10, -4 },
              { 1347, 10, -4 },
              { -10542, 10, -4 },
              { 9867, 10, -4 },
              { 515, 10, -4 },
              { -4207, 10, -4 },
              { -14005, 10, -4 },
              { 6403, 10, -4 },
              { -2153, 10, -4 },
              { -5533, 10, -4 },
              { 945, 10, -4 },
              { -13321, 10, -4 },
              { -11898, 10, -4 },
              { 3253, 10, -4 },
              { -11834, 10, -4 },
              { 3236, 10, -4 },
              { -2792, 10, -4 },
              { 13177, 10, -4 },
              { 14784, 10, -4 },
              { -235, 10, -4 },
              { 15113, 10, -4 },
              { 102, 10, -4 },
              { -10938, 10, -4 },
              { 3933, 10, -4 },
              { 1384, 10, -4 },
              { 22349, 10, -4 },
              { -17208, 10, -4 },
              { 19137, 10, -4 },
              { 2265, 10, -4 },
              { -6368, 10, -4 },
              { -23301, 10, -4 },
              { 12976, 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 "0001A60E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 640865, 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 { 40596, 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 17894628158139092746",
                  "10050765 1 18048314448990220556",
                  "10066227 49 16199882652814546486",
                  "10299344 5 16343984702231950071",
                  "11135609 127 17845648287948132784",
                  "11315181 36 18411420606002056577",
                  "11719270 70 18187080633557231058",
                  "13673619 4 13758351168253612115",
                  "14123256 10 18202282502839265829",
                  "14170010 4 18409730677504004104",
                  "14251764 18 17988927764674501984",
                  "14251764 46 18410293613981361546",
                  "14344974 52 17417806301524276680",
                  "14429380 56 18335697273470594372",
                  "14617042 71 12902129621545311822",
                  "15142383 8 17167582692207025788",
                  "15183329 4 17346598569127704614",
                  "15301273 46 17458062655858122254",
                  "15419008 47 17968088729426364701",
                  "15461852 350 16588032337936208259",
                  "15716309 27 10953458535579377050",
                  "1577012 14 18130793296167512825",
                  "15840311 113 17676491683678273156",
                  "15849732 13 18333732428916560790",
                  "16120349 18 18410854400020852244",
                  "1754911 235 18343862212827751821",
                  "18335252 114 18341610426220955348",
                  "18335252 98 18409171026449690579",
                  "20105231 36 11743841373763342893",
                  "20157964 124 18272655632701084046",
                  "21095086 128 16702303446816707263",
                  "21150785 3 17561363980473502382",
                  "21267235 1 10303816488523549002",
                  "21360443 120 17489588948672586439",
                  "22224240 67 17385443232710962226",
                  "23035841 295 15195563503307943543",
                  "232437 2 17775565360911045103",
                  "246663 6 13614521870132504439",
                  "249057 3 17775564273455988132",
                  "335352 9 18341900689106604454",
                  "33684 2 18410573985156732394",
                  "34797466 226 14836403653639465456",
                  "3545911 37 18411419514378951131",
                  "395649 100 18187362194987460955",
                  "4073 2 17894636997240259010",
                  "4325135 7 17918273147832247501",
                  "437795 83 18339355258968956749",
                  "54039377 194 17632007659658970759",
                  "636775 72 17458339694682893101",
                  "636775 8 16988555858603320551",
                  "67123 10 18410855477714284487",
                  "8209 1 18410575088958046212"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 47415, 10, -2 },
                  { 3008, 10, -2 },
                  { 133, 10, -2 },
                  { 99, 10, -2 },
                  { 254, 10, -2 },
                  { 21, 10, -2 },
                  { 12, 10, -2 },
                  { -488, 10, -2 },
                  { -547, 10, -2 },
                  { -145, 10, -2 },
                  { -2, 10, -2 },
                  { 183, 10, -2 },
                  { -14, 10, -2 },
                  { 69, 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 { 997289, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2666, 10, -1 }
              }
            }
          }
        },
        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,
              50,
              55,
              52,
              117,
              35,
              104,
              121,
              130,
              78,
              105,
              69,
              113,
              44,
              87,
              126,
              112,
              85,
              7,
              115,
              6,
              3,
              79,
              111,
              125,
              25,
              75,
              136,
              39,
              70,
              30,
              17,
              99,
              47,
              114,
              86,
              16,
              71,
              122,
              56,
              96,
              139,
              64,
              89,
              88,
              106,
              33,
              23,
              134,
              110,
              27,
              10,
              46,
              132,
              5,
              19,
              83,
              11,
              21,
              107,
              51,
              42,
              9,
              60,
              118,
              81,
              74,
              77,
              43,
              128,
              98,
              138,
              59,
              76,
              61,
              57,
              15,
              67,
              12,
              116,
              41,
              8,
              92,
              124,
              34,
              38,
              20,
              26,
              29,
              40,
              82,
              120,
              90,
              102,
              13,
              95,
              137,
              101,
              58,
              103,
              32,
              93,
              135,
              22,
              68,
              123,
              54,
              37,
              127,
              14,
              28,
              80,
              72,
              62,
              73,
              108,
              18,
              45,
              24,
              91,
              49,
              129,
              119,
              48,
              100,
              65,
              4,
              63,
              97,
              94,
              2,
              53,
              66,
              36,
              109,
              31,
              133,
              131,
              84
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "30",
          "1 -0.19",
          "10 0.27",
          "11 0.37",
          "12 0.37",
          "15 0.42",
          "16 0.72",
          "17 -0.14",
          "18 -0.15",
          "19 -0.15",
          "2 -0.19",
          "20 0.16",
          "21 0.16",
          "22 -0.15",
          "23 -0.15",
          "24 0.19",
          "25 0.19",
          "3 -0.68",
          "4 -0.81",
          "41 0.4",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.84",
          "6 -0.62",
          "7 -0.62",
          "8 0.27",
          "9 0.27"
        }
      },
      {
        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 { 72, 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 {
          "8",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 cation",
          "1 7 acceptor",
          "4 5 6 7 16 cation",
          "6 17 18 19 22 23 25 rings",
          "6 4 5 8 9 11 12 rings",
          "6 6 7 16 20 21 24 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}