PC-Compounds ::= {
  {
    id {
      id cid 8044813
    },
    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,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26
      },
      aid2 {
        27,
        13,
        14,
        19,
        8,
        10,
        17,
        6,
        11,
        12,
        15,
        8,
        9,
        15,
        16,
        10,
        18,
        19,
        13,
        28,
        29,
        14,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        20,
        37,
        21,
        38,
        39,
        40,
        41,
        22,
        21,
        42,
        43,
        23,
        24,
        25,
        44,
        26,
        45,
        27,
        46,
        27,
        47
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 6,
        ltop -1,
        lbottom 5,
        right 15,
        rtop 36,
        rbottom 7,
        parity opposite,
        type planar
      }
    },
    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 {
              { 52388, 10, -4 },
              { -16133, 10, -4 },
              { 22246, 10, -4 },
              { -4547, 10, -4 },
              { -27151, 10, -4 },
              { -35521, 10, -4 },
              { -19126, 10, -4 },
              { -17947, 10, -4 },
              { -6169, 10, -4 },
              { 2592, 10, -4 },
              { -21678, 10, -4 },
              { -31756, 10, -4 },
              { -10908, 10, -4 },
              { -20694, 10, -4 },
              { -31442, 10, -4 },
              { -27128, 10, -4 },
              { 15, 10, -3 },
              { -2697, 10, -4 },
              { 16761, 10, -4 },
              { -2262, 10, -3 },
              { -854, 10, -3 },
              { 26311, 10, -4 },
              { 21209, 10, -4 },
              { 39771, 10, -4 },
              { 30111, 10, -4 },
              { 48673, 10, -4 },
              { 43843, 10, -4 },
              { -17347, 10, -4 },
              { -29769, 10, -4 },
              { -40425, 10, -4 },
              { -35028, 10, -4 },
              { -7517, 10, -4 },
              { -2166, 10, -4 },
              { -12235, 10, -4 },
              { -24521, 10, -4 },
              { -37421, 10, -4 },
              { -37679, 10, -4 },
              { 10743, 10, -4 },
              { 2482, 10, -4 },
              { -11568, 10, -4 },
              { 3875, 10, -4 },
              { -29439, 10, -4 },
              { -5362, 10, -4 },
              { 10624, 10, -4 },
              { 43821, 10, -4 },
              { 26354, 10, -4 },
              { 59365, 10, -4 }
            },
            y {
              { 22772, 10, -4 },
              { 35436, 10, -4 },
              { -24852, 10, -4 },
              { -18672, 10, -4 },
              { 15362, 10, -4 },
              { 8758, 10, -4 },
              { -8384, 10, -4 },
              { -15364, 10, -4 },
              { -7386, 10, -4 },
              { -13769, 10, -4 },
              { 27855, 10, -4 },
              { 17154, 10, -4 },
              { 33462, 10, -4 },
              { 23083, 10, -4 },
              { -3238, 10, -4 },
              { -19556, 10, -4 },
              { -258, 10, -2 },
              { -702, 10, -4 },
              { -15236, 10, -4 },
              { -26442, 10, -4 },
              { -29728, 10, -4 },
              { -5046, 10, -4 },
              { 5843, 10, -4 },
              { -702, 10, -3 },
              { 15339, 10, -4 },
              { 2476, 10, -4 },
              { 13657, 10, -4 },
              { 26155, 10, -4 },
              { 35185, 10, -4 },
              { 23887, 10, -4 },
              { 7663, 10, -4 },
              { 4318, 10, -3 },
              { 26885, 10, -4 },
              { 16172, 10, -4 },
              { 25127, 10, -4 },
              { -9621, 10, -4 },
              { -17247, 10, -4 },
              { -2798, 10, -3 },
              { 8745, 10, -4 },
              { 1506, 10, -4 },
              { -7024, 10, -4 },
              { -29748, 10, -4 },
              { -35283, 10, -4 },
              { 7445, 10, -4 },
              { -1561, 10, -3 },
              { 24035, 10, -4 },
              { 1173, 10, -4 }
            },
            z {
              { -1077, 10, -3 },
              { -12397, 10, -4 },
              { 15061, 10, -4 },
              { -3067, 10, -4 },
              { 4576, 10, -4 },
              { 12845, 10, -4 },
              { 1052, 10, -3 },
              { -1309, 10, -4 },
              { 16148, 10, -4 },
              { 7633, 10, -4 },
              { 9957, 10, -4 },
              { -9242, 10, -4 },
              { 736, 10, -4 },
              { -17899, 10, -4 },
              { 15833, 10, -4 },
              { -11371, 10, -4 },
              { -14102, 10, -4 },
              { 28876, 10, -4 },
              { 9315, 10, -4 },
              { -22033, 10, -4 },
              { -23556, 10, -4 },
              { 3929, 10, -4 },
              { -2717, 10, -4 },
              { 5868, 10, -4 },
              { -7734, 10, -4 },
              { 853, 10, -4 },
              { -5949, 10, -4 },
              { 19879, 10, -4 },
              { 11077, 10, -4 },
              { -9274, 10, -4 },
              { -13575, 10, -4 },
              { 446, 10, -3 },
              { 268, 10, -4 },
              { -18917, 10, -4 },
              { -2795, 10, -3 },
              { 22527, 10, -4 },
              { -10374, 10, -4 },
              { -14724, 10, -4 },
              { 2692, 10, -3 },
              { 34893, 10, -4 },
              { 3494, 10, -3 },
              { -29791, 10, -4 },
              { -32295, 10, -4 },
              { -4381, 10, -4 },
              { 11118, 10, -4 },
              { -13047, 10, -4 },
              { 2239, 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 "007AC10D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 816947, 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 { 40698, 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 {
                  "10165383 225 17774454797535760315",
                  "10670039 82 18042143092952394172",
                  "10871710 139 18337956821304749364",
                  "11045515 52 18048024465926221351",
                  "11221954 11 17975138634584333137",
                  "12107698 1 18116715106014276179",
                  "12156800 1 17616197767928563029",
                  "12403814 3 18340777017560087227",
                  "12539773 59 17191554419976299929",
                  "13149001 5 17059473240726995155",
                  "13583140 156 17753052696200908547",
                  "13761468 95 18194707903091459948",
                  "13994607 96 18040159538808714317",
                  "14251751 93 18412546492227633022",
                  "14910302 57 17631468872489631420",
                  "15463212 79 18271521000698726962",
                  "16752209 62 17703217520371200503",
                  "17492 54 18264464283837625653",
                  "20764821 26 18267579294510685792",
                  "21421566 26 17843960575072125127",
                  "21864079 5 18113896066059838490",
                  "22907989 373 18200294585779453999",
                  "238 59 17467604041454552317",
                  "25265897 201 16908958989567302108",
                  "26353 1 17481674852405535823",
                  "35225 105 17560791130752385133",
                  "469060 322 17968946438505018289",
                  "5081480 168 16547501821868591853",
                  "57527293 21 18339659841164742531",
                  "5951187 136 16890871624164747517",
                  "6287921 2 17553485782493113317",
                  "9862522 239 18339355258572258528",
                  "9925002 15 17626678446314334479"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 52169, 10, -2 },
                  { 735, 10, -2 },
                  { 409, 10, -2 },
                  { 222, 10, -2 },
                  { 991, 10, -2 },
                  { 127, 10, -2 },
                  { 31, 10, -2 },
                  { 356, 10, -2 },
                  { -11, 10, -1 },
                  { -261, 10, -2 },
                  { -241, 10, -2 },
                  { -123, 10, -2 },
                  { -71, 10, -2 },
                  { -159, 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 { 1146957, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2845, 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,
              16,
              11,
              17,
              14,
              5,
              12,
              6,
              13,
              8,
              19,
              3,
              4,
              7,
              18,
              2,
              15,
              9,
              10
            }
          }
        }
      }
    },
    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 -0.19",
          "10 -0.24",
          "11 0.27",
          "12 0.27",
          "13 0.28",
          "14 0.28",
          "15 0.48",
          "16 -0.11",
          "17 -0.18",
          "18 0.18",
          "19 0.57",
          "2 -0.56",
          "20 -0.15",
          "21 -0.15",
          "22 0.09",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.19",
          "3 -0.57",
          "36 0.06",
          "37 0.15",
          "38 0.15",
          "4 0.33",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.49",
          "6 -0.5",
          "7 -0.09",
          "8 -0.2",
          "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 { 52, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 6 acceptor",
          "5 4 7 8 9 10 rings",
          "6 2 5 11 12 13 14 rings",
          "6 22 23 24 25 26 27 rings",
          "6 4 8 16 17 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}