PC-Compounds ::= {
  {
    id {
      id cid 6481236
    },
    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
      },
      element {
        f,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        17,
        17
      },
      aid2 {
        9,
        11,
        12,
        10,
        27,
        14,
        29,
        16,
        11,
        15,
        16,
        16,
        18,
        18,
        31,
        32,
        10,
        11,
        13,
        12,
        19,
        20,
        14,
        21,
        22,
        23,
        24,
        25,
        26,
        17,
        28,
        18,
        30
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 1,
        top 11,
        bottom 10,
        below 13,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 3,
        top 9,
        bottom 12,
        below 19,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 2,
        top 6,
        bottom 9,
        below 20,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 2,
        top 10,
        bottom 14,
        below 21,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { 21543, 10, -4 },
              { 12779, 10, -4 },
              { 31307, 10, -4 },
              { 29766, 10, -4 },
              { -19615, 10, -4 },
              { -817, 10, -3 },
              { -32117, 10, -4 },
              { -44868, 10, -4 },
              { 12444, 10, -4 },
              { 19949, 10, -4 },
              { 4751, 10, -4 },
              { 23819, 10, -4 },
              { 4336, 10, -4 },
              { 26352, 10, -4 },
              { -8996, 10, -4 },
              { -20008, 10, -4 },
              { -2054, 10, -3 },
              { -32734, 10, -4 },
              { 13472, 10, -4 },
              { 3723, 10, -4 },
              { 32627, 10, -4 },
              { 10971, 10, -4 },
              { -982, 10, -4 },
              { -2909, 10, -4 },
              { 178, 10, -2 },
              { 34763, 10, -4 },
              { 35878, 10, -4 },
              { -74, 10, -4 },
              { 22276, 10, -4 },
              { -21272, 10, -4 },
              { -45671, 10, -4 },
              { -53448, 10, -4 }
            },
            y {
              { 21553, 10, -4 },
              { -565, 10, -3 },
              { 7391, 10, -4 },
              { -28112, 10, -4 },
              { 19309, 10, -4 },
              { 1321, 10, -4 },
              { 3598, 10, -4 },
              { -12525, 10, -4 },
              { 13746, 10, -4 },
              { 2718, 10, -4 },
              { 5918, 10, -4 },
              { -6228, 10, -4 },
              { 22925, 10, -4 },
              { -20639, 10, -4 },
              { -1063, 10, -3 },
              { 8639, 10, -4 },
              { -15639, 10, -4 },
              { -7693, 10, -4 },
              { -2403, 10, -4 },
              { 11803, 10, -4 },
              { -2352, 10, -4 },
              { 28441, 10, -4 },
              { 30411, 10, -4 },
              { 1748, 10, -3 },
              { -25534, 10, -4 },
              { -21255, 10, -4 },
              { -339, 10, -4 },
              { -16224, 10, -4 },
              { -27522, 10, -4 },
              { -2496, 10, -3 },
              { -21252, 10, -4 },
              { -7431, 10, -4 }
            },
            z {
              { -4476, 10, -4 },
              { -11542, 10, -4 },
              { 16297, 10, -4 },
              { -9845, 10, -4 },
              { -13002, 10, -4 },
              { -4172, 10, -4 },
              { -2416, 10, -4 },
              { 8459, 10, -4 },
              { 2135, 10, -4 },
              { 9326, 10, -4 },
              { -8459, 10, -4 },
              { -2333, 10, -4 },
              { 11079, 10, -4 },
              { 1715, 10, -4 },
              { 2793, 10, -4 },
              { -6848, 10, -4 },
              { 715, 10, -3 },
              { 4141, 10, -4 },
              { 16518, 10, -4 },
              { -17641, 10, -4 },
              { -7612, 10, -4 },
              { 17828, 10, -4 },
              { 5119, 10, -4 },
              { 17205, 10, -4 },
              { 6393, 10, -4 },
              { 8688, 10, -4 },
              { 2002, 10, -3 },
              { 4852, 10, -4 },
              { -1602, 10, -3 },
              { 12592, 10, -4 },
              { 13573, 10, -4 },
              { 6631, 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 "0062E55400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 558332, 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 { 50797, 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 {
                  "10922523 26 18409722937534859527",
                  "1100329 8 15962302069432059587",
                  "11471102 22 18059846247396474922",
                  "11578080 2 15503748962772813468",
                  "11640471 11 15840696530024022041",
                  "12251169 10 18270398429174663323",
                  "12507560 14 18131355172337307855",
                  "13581323 91 17894901966683472129",
                  "14252887 29 18042700575000659387",
                  "14866123 147 17188699645646449227",
                  "15001771 113 18265905652886003616",
                  "15219456 202 18411975858181917749",
                  "16945 1 18338788030747189892",
                  "17804303 29 18261681363529907999",
                  "19049666 15 18338787901829599137",
                  "20559304 39 18339647840165812529",
                  "20645477 70 18336822078667249975",
                  "20715346 28 18339349786630955692",
                  "21501502 16 18264201590088124869",
                  "22721475 48 18334580143865597899",
                  "22802520 49 18334011675084923229",
                  "23526113 38 18124287476864934153",
                  "23559900 14 17976251349611853830",
                  "2748010 2 18266446633907619766",
                  "31174 14 18341333391823275105",
                  "3286 77 18343588438869736299",
                  "568465 68 18198613518331345768",
                  "6049 1 18336546032059371661",
                  "7364860 26 18338524143840702996",
                  "77492 1 15769482188500748405",
                  "81228 2 17967250910424328541",
                  "8809292 202 18122906417235187828"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 32474, 10, -2 },
                  { 578, 10, -2 },
                  { 25, 10, -1 },
                  { 119, 10, -2 },
                  { 369, 10, -2 },
                  { 2, 10, -1 },
                  { 8, 10, -2 },
                  { 263, 10, -2 },
                  { 101, 10, -2 },
                  { -143, 10, -2 },
                  { -12, 10, -2 },
                  { -3, 10, -1 },
                  { -24, 10, -2 },
                  { 133, 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 { 688245, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1824, 10, -1 }
              }
            }
          }
        },
        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 "2010.05.05"
            },
            value ivec {
              1,
              5,
              7,
              3,
              4,
              6,
              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 {
          "23",
          "1 -0.34",
          "10 0.28",
          "11 0.58",
          "12 0.28",
          "14 0.28",
          "15 -0.04",
          "16 0.84",
          "17 -0.14",
          "18 0.49",
          "2 -0.56",
          "27 0.4",
          "28 0.15",
          "29 0.4",
          "3 -0.68",
          "30 0.15",
          "31 0.4",
          "32 0.4",
          "4 -0.68",
          "5 -0.57",
          "6 -0.47",
          "7 -0.66",
          "8 -0.85",
          "9 0.34"
        }
      },
      {
        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 { 3, 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 {
          "10",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 7 donor",
          "1 8 donor",
          "5 2 9 10 11 12 rings",
          "6 6 7 15 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}