PC-Compounds ::= {
  {
    id {
      id cid 14667231
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20
      },
      element {
        cl,
        cl,
        cl,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12
      },
      aid2 {
        6,
        8,
        13,
        7,
        7,
        8,
        9,
        7,
        10,
        14,
        11,
        12,
        15,
        16,
        17,
        18,
        13,
        19,
        13,
        20
      },
      order {
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 1,
        top 7,
        bottom 10,
        below 14,
        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
        },
        conformers {
          {
            x {
              { 33944, 10, -4 },
              { -75, 10, -3 },
              { -44213, 10, -4 },
              { 19249, 10, -4 },
              { 275, 10, -4 },
              { 24331, 10, -4 },
              { 14689, 10, -4 },
              { -7621, 10, -4 },
              { -5586, 10, -4 },
              { 33637, 10, -4 },
              { -21377, 10, -4 },
              { -19342, 10, -4 },
              { -27238, 10, -4 },
              { 18698, 10, -4 },
              { 415, 10, -4 },
              { 39729, 10, -4 },
              { 40394, 10, -4 },
              { 27889, 10, -4 },
              { -27553, 10, -4 },
              { -23773, 10, -4 }
            },
            y {
              { -6114, 10, -4 },
              { -26525, 10, -4 },
              { 4931, 10, -4 },
              { -6637, 10, -4 },
              { 654, 10, -4 },
              { 6542, 10, -4 },
              { -226, 10, -4 },
              { -10679, 10, -4 },
              { 13312, 10, -4 },
              { 16156, 10, -4 },
              { -9355, 10, -4 },
              { 14637, 10, -4 },
              { 3303, 10, -4 },
              { 11809, 10, -4 },
              { 22245, 10, -4 },
              { 11052, 10, -4 },
              { 21118, 10, -4 },
              { 23913, 10, -4 },
              { -18184, 10, -4 },
              { 24562, 10, -4 }
            },
            z {
              { -13734, 10, -4 },
              { 288, 10, -4 },
              { -3762, 10, -4 },
              { 14009, 10, -4 },
              { 2346, 10, -4 },
              { -5533, 10, -4 },
              { 4344, 10, -4 },
              { 406, 10, -4 },
              { 2393, 10, -4 },
              { 1662, 10, -4 },
              { -1483, 10, -4 },
              { 501, 10, -4 },
              { -1436, 10, -4 },
              { -13293, 10, -4 },
              { 3932, 10, -4 },
              { 9207, 10, -4 },
              { -5385, 10, -4 },
              { 6836, 10, -4 },
              { -2994, 10, -4 },
              { 573, 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 "00DFCDDF00000004"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 323577, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 10148, 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 {
                  "12716758 59 18339933704899669518",
                  "12932764 1 18040996224081333756",
                  "13538477 17 18187355566971279730",
                  "14325111 11 18410855460254996201",
                  "14993402 34 18333453140331580013",
                  "15775835 57 18040715878833944372",
                  "16945 1 18339917126415454369",
                  "18186145 218 18410575067615416549",
                  "20201158 50 17846511300668007630",
                  "20361792 2 14404913466229098288",
                  "20510252 161 18272655653548335689",
                  "20559304 39 18189324685117408770",
                  "20645476 183 17894638088130114687",
                  "20645477 56 18338237179890941908",
                  "20645477 70 17703796898579031342",
                  "20871998 184 18055641869319048015",
                  "20871999 31 18197779006038117759",
                  "21501502 16 17979919315700237891",
                  "22802520 49 18200330886795644654",
                  "23402539 116 18270388499326449556",
                  "23463225 33 18262508178935767019",
                  "23552423 10 18121497947514937971",
                  "23557571 272 18125450962499653900",
                  "23559900 14 18272373105399201060",
                  "2748010 2 18122896788477575313",
                  "3060560 45 18408603630344768510",
                  "3071541 37 18262519174368601207",
                  "369184 2 11746932122360040492",
                  "4990 188 17988927743162658055",
                  "5084963 1 17988646246489577530",
                  "528886 8 18410287034418505361",
                  "53812653 8 18409727344334900537",
                  "6333449 129 18267866257943046472",
                  "633830 44 18272651221315977557",
                  "69090 78 18342738537381464094",
                  "7364860 26 18338510842575199570",
                  "8030462 33 18040438758917135568",
                  "81228 2 17977387457795921419",
                  "81539 233 18113893811154899071"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 26727, 10, -2 },
                  { 62, 10, -1 },
                  { 199, 10, -2 },
                  { 95, 10, -2 },
                  { 135, 10, -2 },
                  { 96, 10, -2 },
                  { -3, 10, -2 },
                  { -203, 10, -2 },
                  { -169, 10, -2 },
                  { -21, 10, -2 },
                  { 11, 10, -2 },
                  { -7, 10, -1 },
                  { 14, 10, -2 },
                  { 22, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 525969, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1635, 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 "2012.02.08"
            },
            value ivec {
              4,
              10,
              16,
              8,
              12,
              13,
              11,
              5,
              6,
              15,
              7,
              14,
              2,
              3,
              9,
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "15",
          "1 -0.29",
          "11 -0.15",
          "12 -0.15",
          "13 0.18",
          "15 0.15",
          "19 0.15",
          "2 -0.18",
          "20 0.15",
          "3 -0.18",
          "4 -0.57",
          "5 0.09",
          "6 0.35",
          "7 0.42",
          "8 0.18",
          "9 -0.15"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 2, 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 {
          "2",
          "1 4 acceptor",
          "6 5 8 9 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 13,
      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 2
    }
  }
}