PC-Compounds ::= {
  {
    id {
      id cid 8428600
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        24,
        24,
        24
      },
      aid2 {
        8,
        12,
        16,
        43,
        16,
        8,
        13,
        6,
        7,
        25,
        26,
        9,
        27,
        28,
        8,
        10,
        16,
        29,
        30,
        11,
        31,
        14,
        15,
        13,
        17,
        18,
        20,
        32,
        21,
        33,
        22,
        34,
        23,
        35,
        20,
        21,
        24,
        36,
        37,
        23,
        38,
        39,
        40,
        41,
        42
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 7,
        ltop 5,
        lbottom 8,
        right 10,
        rtop 11,
        rbottom 31,
        parity same,
        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
        },
        conformers {
          {
            x {
              { 2532, 10, -3 },
              { -31083, 10, -4 },
              { -35636, 10, -4 },
              { 24304, 10, -4 },
              { -467, 10, -3 },
              { -746, 10, -3 },
              { 2827, 10, -4 },
              { 17256, 10, -4 },
              { -1432, 10, -3 },
              { -3494, 10, -4 },
              { -18021, 10, -4 },
              { 40289, 10, -4 },
              { 37721, 10, -4 },
              { -25082, 10, -4 },
              { -24536, 10, -4 },
              { -28009, 10, -4 },
              { 53363, 10, -4 },
              { 48642, 10, -4 },
              { -45532, 10, -4 },
              { -38897, 10, -4 },
              { -38351, 10, -4 },
              { 63991, 10, -4 },
              { 61683, 10, -4 },
              { -60305, 10, -4 },
              { -13983, 10, -4 },
              { 1338, 10, -4 },
              { -13659, 10, -4 },
              { 1983, 10, -4 },
              { -15543, 10, -4 },
              { -7992, 10, -4 },
              { 2193, 10, -4 },
              { -20036, 10, -4 },
              { -19059, 10, -4 },
              { 5524, 10, -3 },
              { 46953, 10, -4 },
              { -44377, 10, -4 },
              { -43405, 10, -4 },
              { 7419, 10, -3 },
              { 70074, 10, -4 },
              { -62629, 10, -4 },
              { -65123, 10, -4 },
              { -6472, 10, -3 },
              { -39991, 10, -4 }
            },
            y {
              { 5988, 10, -4 },
              { -41873, 10, -4 },
              { -21975, 10, -4 },
              { -623, 10, -4 },
              { -11508, 10, -4 },
              { -19617, 10, -4 },
              { 1415, 10, -4 },
              { 1878, 10, -4 },
              { -32955, 10, -4 },
              { 13016, 10, -4 },
              { 15026, 10, -4 },
              { 4376, 10, -4 },
              { 775, 10, -4 },
              { 12795, 10, -4 },
              { 19136, 10, -4 },
              { -31344, 10, -4 },
              { 6168, 10, -4 },
              { -1092, 10, -4 },
              { 18838, 10, -4 },
              { 14711, 10, -4 },
              { 2105, 10, -3 },
              { 4259, 10, -4 },
              { 676, 10, -4 },
              { 20881, 10, -4 },
              { -9336, 10, -4 },
              { -17527, 10, -4 },
              { -13824, 10, -4 },
              { -21678, 10, -4 },
              { -38687, 10, -4 },
              { -38786, 10, -4 },
              { 22, 10, -1 },
              { 9628, 10, -4 },
              { 20897, 10, -4 },
              { 8965, 10, -4 },
              { -3892, 10, -4 },
              { 12977, 10, -4 },
              { 24281, 10, -4 },
              { 5596, 10, -4 },
              { -766, 10, -4 },
              { 31209, 10, -4 },
              { 14146, 10, -4 },
              { 18804, 10, -4 },
              { -40936, 10, -4 }
            },
            z {
              { 16018, 10, -4 },
              { 9749, 10, -4 },
              { -188, 10, -4 },
              { -8892, 10, -4 },
              { 5235, 10, -4 },
              { -7492, 10, -4 },
              { 2158, 10, -4 },
              { 1675, 10, -4 },
              { -4502, 10, -4 },
              { -759, 10, -4 },
              { -968, 10, -4 },
              { 7612, 10, -4 },
              { -5651, 10, -4 },
              { -12718, 10, -4 },
              { 10588, 10, -4 },
              { 1727, 10, -4 },
              { 12411, 10, -4 },
              { -14401, 10, -4 },
              { -1362, 10, -4 },
              { -12916, 10, -4 },
              { 10391, 10, -4 },
              { 3545, 10, -4 },
              { -9692, 10, -4 },
              { -157, 10, -3 },
              { 10575, 10, -4 },
              { 12178, 10, -4 },
              { -14418, 10, -4 },
              { -12686, 10, -4 },
              { -13755, 10, -4 },
              { 2291, 10, -4 },
              { -3124, 10, -4 },
              { -21809, 10, -4 },
              { 19811, 10, -4 },
              { 22732, 10, -4 },
              { -2476, 10, -3 },
              { -2214, 10, -3 },
              { 19453, 10, -4 },
              { 7056, 10, -4 },
              { -16443, 10, -4 },
              { -4349, 10, -4 },
              { -874, 10, -3 },
              { 8236, 10, -4 },
              { 1375, 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 "00809C3800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 572991, 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 { 40728, 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 {
                  "105312 117 18335697196219004013",
                  "11796584 16 18412547579630247574",
                  "12236239 1 17603305938680041256",
                  "12293681 4 18059858342220131688",
                  "12597179 24 18271528602358201287",
                  "12616971 3 17167858665267320100",
                  "12643181 29 18341616963530640134",
                  "12788726 201 18046636864935000378",
                  "13052359 8 18408886248215478035",
                  "13540713 4 18058442283044347168",
                  "14931854 50 18197753606550861855",
                  "15183329 4 16200148751576701912",
                  "15629462 23 16701473251049865281",
                  "16752209 62 18335410326626537475",
                  "17844677 252 18338518676727221280",
                  "200 152 14692564404069200652",
                  "21033648 144 18338783607543539036",
                  "21033648 29 17703494589338316842",
                  "21236236 1 18412824711645520071",
                  "21360443 126 18408603652315347119",
                  "21424621 283 18200317593629738465",
                  "21792961 116 17632590353619086804",
                  "22182313 1 17845672411961490806",
                  "22224240 67 18340488877290115457",
                  "23557571 272 18343020047023868026",
                  "23559900 14 18272373045406633742",
                  "23576562 1 18041570246587565468",
                  "25147074 1 17895461571321944978",
                  "25269216 80 17897754117960151502",
                  "3759504 43 18411416185547097245",
                  "4058900 60 18122627150552643065",
                  "4073 2 18272087210853442616",
                  "4409770 3 18338512045356362191",
                  "4921388 177 18412262852276025924",
                  "5486654 2 18411135797577368701",
                  "59755656 520 18338232674390795901",
                  "6669772 16 18266743484767802967",
                  "7237137 82 18336269054097964980"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 48104, 10, -2 },
                  { 137, 10, -1 },
                  { 346, 10, -2 },
                  { 132, 10, -2 },
                  { 1259, 10, -2 },
                  { 507, 10, -2 },
                  { 0, 10, 0 },
                  { -645, 10, -2 },
                  { 112, 10, -2 },
                  { -731, 10, -2 },
                  { -64, 10, -2 },
                  { 66, 10, -2 },
                  { -24, 10, -2 },
                  { 93, 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 { 1022942, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2698, 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,
              28,
              24,
              39,
              27,
              37,
              19,
              15,
              29,
              41,
              44,
              25,
              20,
              34,
              16,
              43,
              33,
              9,
              30,
              22,
              18,
              42,
              38,
              35,
              26,
              36,
              40,
              8,
              12,
              2,
              32,
              11,
              21,
              7,
              23,
              31,
              6,
              3,
              5,
              10,
              14,
              4,
              13,
              17
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "33",
          "1 -0.08",
          "10 -0.18",
          "11 0.03",
          "12 0.04",
          "13 0.23",
          "14 -0.15",
          "15 -0.15",
          "16 0.66",
          "17 -0.15",
          "18 -0.15",
          "19 -0.14",
          "2 -0.65",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.14",
          "3 -0.57",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "43 0.5",
          "5 0.14",
          "7 -0.09",
          "8 0.33",
          "9 0.06"
        }
      },
      {
        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 { 6, 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 {
          "8",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 2 3 16 anion",
          "4 5 6 7 9 hydrophobe",
          "5 1 4 8 12 13 rings",
          "6 11 14 15 19 20 21 rings",
          "6 12 13 17 18 22 23 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}