PC-Compounds ::= {
  {
    id {
      id cid 5462328
    },
    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,
        48,
        49,
        50
      },
      element {
        o,
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        25,
        25,
        25,
        26,
        27,
        27,
        27
      },
      aid2 {
        10,
        18,
        16,
        24,
        22,
        26,
        24,
        26,
        9,
        14,
        20,
        8,
        10,
        11,
        12,
        9,
        17,
        28,
        13,
        29,
        16,
        30,
        14,
        31,
        32,
        15,
        18,
        15,
        33,
        34,
        35,
        36,
        21,
        19,
        37,
        19,
        38,
        22,
        39,
        40,
        41,
        42,
        23,
        43,
        23,
        44,
        25,
        45,
        46,
        47,
        27,
        48,
        49,
        50
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 10,
        bottom 11,
        below 12,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 7,
        top 17,
        bottom 9,
        below 28,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 6,
        top 8,
        bottom 13,
        below 29,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 1,
        top 16,
        bottom 7,
        below 30,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 2,
        top 19,
        bottom 10,
        below 37,
        parity counterclockwise,
        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,
          48,
          49,
          50
        },
        conformers {
          {
            x {
              { -9199, 10, -4 },
              { -22079, 10, -4 },
              { -21515, 10, -4 },
              { -25647, 10, -4 },
              { -32019, 10, -4 },
              { 41477, 10, -4 },
              { 12935, 10, -4 },
              { 19796, 10, -4 },
              { 31773, 10, -4 },
              { -929, 10, -4 },
              { 22883, 10, -4 },
              { 8607, 10, -4 },
              { 27205, 10, -4 },
              { 36224, 10, -4 },
              { 15171, 10, -4 },
              { -805, 10, -3 },
              { 1001, 10, -3 },
              { -3687, 10, -4 },
              { -2763, 10, -4 },
              { 54405, 10, -4 },
              { 9436, 10, -4 },
              { -9502, 10, -4 },
              { -2727, 10, -4 },
              { -29727, 10, -4 },
              { -4417, 10, -3 },
              { -32572, 10, -4 },
              { -45335, 10, -4 },
              { 23844, 10, -4 },
              { 36705, 10, -4 },
              { -71, 10, -4 },
              { 24901, 10, -4 },
              { 18612, 10, -4 },
              { 24487, 10, -4 },
              { 35394, 10, -4 },
              { 3503, 10, -3 },
              { 43412, 10, -4 },
              { -6486, 10, -4 },
              { 13482, 10, -4 },
              { -9089, 10, -4 },
              { 53983, 10, -4 },
              { 58373, 10, -4 },
              { 61721, 10, -4 },
              { 14154, 10, -4 },
              { -7043, 10, -4 },
              { -45618, 10, -4 },
              { -47378, 10, -4 },
              { -5023, 10, -3 },
              { -46122, 10, -4 },
              { -53833, 10, -4 },
              { -45573, 10, -4 }
            },
            y {
              { 1999, 10, -4 },
              { -18086, 10, -4 },
              { 26925, 10, -4 },
              { -38122, 10, -4 },
              { 14418, 10, -4 },
              { -45, 10, -2 },
              { -5616, 10, -4 },
              { -14478, 10, -4 },
              { -6232, 10, -4 },
              { -10065, 10, -4 },
              { -2533, 10, -4 },
              { 7046, 10, -4 },
              { 7076, 10, -4 },
              { 3112, 10, -4 },
              { 1359, 10, -3 },
              { -20598, 10, -4 },
              { -19396, 10, -4 },
              { 11073, 10, -4 },
              { -21987, 10, -4 },
              { 675, 10, -4 },
              { 25412, 10, -4 },
              { 22748, 10, -4 },
              { 30046, 10, -4 },
              { -27734, 10, -4 },
              { -23768, 10, -4 },
              { 2191, 10, -3 },
              { 27086, 10, -4 },
              { -23506, 10, -4 },
              { -12384, 10, -4 },
              { -14294, 10, -4 },
              { -11812, 10, -4 },
              { 4533, 10, -4 },
              { 4609, 10, -4 },
              { 14309, 10, -4 },
              { 13708, 10, -4 },
              { 2769, 10, -4 },
              { -30353, 10, -4 },
              { -21087, 10, -4 },
              { -25536, 10, -4 },
              { 11168, 10, -4 },
              { -5235, 10, -4 },
              { -121, 10, -4 },
              { 30983, 10, -4 },
              { 39254, 10, -4 },
              { -14364, 10, -4 },
              { -22788, 10, -4 },
              { -315, 10, -2 },
              { 2387, 10, -3 },
              { 23027, 10, -4 },
              { 37988, 10, -4 }
            },
            z {
              { 14739, 10, -4 },
              { 4126, 10, -4 },
              { 6363, 10, -4 },
              { -6803, 10, -4 },
              { -10403, 10, -4 },
              { 2841, 10, -4 },
              { 8011, 10, -4 },
              { -2497, 10, -4 },
              { -8238, 10, -4 },
              { 13227, 10, -4 },
              { 19375, 10, -4 },
              { 1389, 10, -4 },
              { -15147, 10, -4 },
              { 1422, 10, -3 },
              { -8879, 10, -4 },
              { 4343, 10, -4 },
              { -12855, 10, -4 },
              { 6101, 10, -4 },
              { -9686, 10, -4 },
              { -1519, 10, -4 },
              { -13589, 10, -4 },
              { 167, 10, -3 },
              { -8182, 10, -4 },
              { -1788, 10, -4 },
              { -1279, 10, -4 },
              { -741, 10, -4 },
              { 5198, 10, -4 },
              { 2325, 10, -4 },
              { -15891, 10, -4 },
              { 23321, 10, -4 },
              { 24896, 10, -4 },
              { 26609, 10, -4 },
              { -25501, 10, -4 },
              { -15769, 10, -4 },
              { 11638, 10, -4 },
              { 22504, 10, -4 },
              { 9181, 10, -4 },
              { -23001, 10, -4 },
              { -17752, 10, -4 },
              { -4603, 10, -4 },
              { -9845, 10, -4 },
              { 6603, 10, -4 },
              { -21638, 10, -4 },
              { -12038, 10, -4 },
              { -6657, 10, -4 },
              { 9122, 10, -4 },
              { -6088, 10, -4 },
              { 15611, 10, -4 },
              { -363, 10, -4 },
              { 4498, 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 "0053593800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 94529, 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 { 47789, 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 {
                  "10064457 181 17770241374088194841",
                  "104564 63 18411699928293024327",
                  "10863032 1 18341611452427845790",
                  "10948715 1 18197496221433919972",
                  "1100329 8 18408326583427189605",
                  "11578080 2 17988643055471750432",
                  "116883 192 18340209703772121759",
                  "12293681 4 18116721909395954259",
                  "12422481 6 18196965273398028923",
                  "12788726 201 18264499557554512443",
                  "13004483 165 18337939212656572106",
                  "13140716 1 18261402160469934976",
                  "14790565 3 18122632651852328833",
                  "16752209 62 18408885169714625530",
                  "16945 1 18268730328496773464",
                  "17093844 170 18196655094880253509",
                  "17357779 13 18129084770904121927",
                  "17492 54 18187915132838690173",
                  "17980427 23 17895483613347179140",
                  "20691752 17 18121772825521998861",
                  "20905425 154 18050292762519243421",
                  "21041028 32 18193553604237785503",
                  "22182313 1 18124623927396705366",
                  "23419403 2 17274248578005886624",
                  "23557571 272 18343584061802352098",
                  "23559900 14 18272089336920458278",
                  "25147074 1 18040721394310547844",
                  "2748010 2 17904514833573089450",
                  "3052486 1 18335417959020474327",
                  "3060560 45 17973733476046232085",
                  "3380486 145 18267324078746920240",
                  "34934 24 17968387766782252084",
                  "4340502 62 17986951856000598313",
                  "5895379 119 18411705395659843573",
                  "6287921 2 17691982457635108025",
                  "7164475 11 18337957895289322254",
                  "7471813 234 18191861447489918038",
                  "81228 2 18408892849195116546"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 52132, 10, -2 },
                  { 729, 10, -2 },
                  { 401, 10, -2 },
                  { 143, 10, -2 },
                  { 36, 10, -2 },
                  { 38, 10, -2 },
                  { -19, 10, -2 },
                  { 6, 10, -2 },
                  { -25, 10, -2 },
                  { -56, 10, -1 },
                  { 104, 10, -2 },
                  { 82, 10, -2 },
                  { -7, 10, -2 },
                  { -64, 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 { 1159628, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2733, 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,
              5,
              4,
              6,
              9,
              13,
              10,
              8,
              7,
              12,
              11,
              3,
              2
            }
          }
        }
      }
    },
    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 -0.36",
          "10 0.28",
          "12 -0.14",
          "13 0.14",
          "14 0.27",
          "15 -0.14",
          "16 0.42",
          "17 -0.29",
          "18 0.08",
          "19 -0.29",
          "2 -0.43",
          "20 0.27",
          "21 -0.15",
          "22 0.08",
          "23 -0.15",
          "24 0.66",
          "25 0.06",
          "26 0.66",
          "27 0.06",
          "3 -0.23",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "43 0.15",
          "44 0.15",
          "5 -0.57",
          "6 -0.81",
          "7 0.14",
          "8 0.14",
          "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 { 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 {
          "9",
          "1 1 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 cation",
          "5 1 7 10 12 18 rings",
          "6 12 15 18 21 22 23 rings",
          "6 6 7 8 9 11 14 rings",
          "6 7 8 10 16 17 19 rings",
          "6 7 8 9 12 13 15 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 5,
      atom-chiral-def 5,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}