PC-Compounds ::= {
  {
    id {
      id cid 162749
    },
    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
      },
      element {
        cl,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        17
      },
      aid2 {
        16,
        9,
        13,
        7,
        8,
        10,
        5,
        6,
        9,
        18,
        7,
        19,
        20,
        8,
        21,
        22,
        23,
        24,
        25,
        26,
        11,
        27,
        28,
        29,
        12,
        30,
        13,
        14,
        15,
        16,
        31,
        17,
        32,
        17,
        33
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { 59863, 10, -4 },
              { 2719, 10, -4 },
              { -44267, 10, -4 },
              { -17315, 10, -4 },
              { -23627, 10, -4 },
              { -23637, 10, -4 },
              { -38898, 10, -4 },
              { -38909, 10, -4 },
              { -2161, 10, -4 },
              { -58886, 10, -4 },
              { 7854, 10, -4 },
              { 19999, 10, -4 },
              { 16299, 10, -4 },
              { 33692, 10, -4 },
              { 25341, 10, -4 },
              { 43028, 10, -4 },
              { 38903, 10, -4 },
              { -1966, 10, -3 },
              { -19891, 10, -4 },
              { -20691, 10, -4 },
              { -20699, 10, -4 },
              { -1991, 10, -3 },
              { -42893, 10, -4 },
              { -41928, 10, -4 },
              { -4194, 10, -3 },
              { -4291, 10, -3 },
              { -6292, 10, -3 },
              { -62926, 10, -4 },
              { -62661, 10, -4 },
              { 6676, 10, -4 },
              { 36899, 10, -4 },
              { 22062, 10, -4 },
              { 46262, 10, -4 }
            },
            y {
              { 3784, 10, -4 },
              { -7196, 10, -4 },
              { -487, 10, -3 },
              { 661, 10, -3 },
              { 463, 10, -4 },
              { 497, 10, -4 },
              { 145, 10, -3 },
              { 148, 10, -3 },
              { 5415, 10, -4 },
              { -4342, 10, -4 },
              { 14708, 10, -4 },
              { 7353, 10, -4 },
              { -6056, 10, -4 },
              { 1054, 10, -3 },
              { -16661, 10, -4 },
              { 86, 10, -4 },
              { -13261, 10, -4 },
              { 17354, 10, -4 },
              { 557, 10, -3 },
              { -10076, 10, -4 },
              { -10038, 10, -4 },
              { 5631, 10, -4 },
              { -3588, 10, -4 },
              { 11987, 10, -4 },
              { 12018, 10, -4 },
              { -3539, 10, -4 },
              { -9509, 10, -4 },
              { -9488, 10, -4 },
              { 5948, 10, -4 },
              { 25453, 10, -4 },
              { 2092, 10, -3 },
              { -26987, 10, -4 },
              { -21277, 10, -4 }
            },
            z {
              { 1, 10, -3 },
              { -15, 10, -4 },
              { -1, 10, -4 },
              { 3, 10, -4 },
              { 12583, 10, -4 },
              { -12589, 10, -4 },
              { 12131, 10, -4 },
              { -12122, 10, -4 },
              { -2, 10, -4 },
              { 6, 10, -4 },
              { 1, 10, -3 },
              { 4, 10, -4 },
              { -1, 10, -3 },
              { 9, 10, -4 },
              { -14, 10, -4 },
              { 3, 10, -4 },
              { -7, 10, -4 },
              { 18, 10, -4 },
              { 21545, 10, -4 },
              { 13548, 10, -4 },
              { -13585, 10, -4 },
              { -21539, 10, -4 },
              { 21017, 10, -4 },
              { 12726, 10, -4 },
              { -1269, 10, -3 },
              { -21017, 10, -4 },
              { 8786, 10, -4 },
              { -8784, 10, -4 },
              { 19, 10, -4 },
              { 22, 10, -4 },
              { 19, 10, -4 },
              { -23, 10, -4 },
              { -1, 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 "00027BBD00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 22143, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 25475, 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 {
                  "11287383 113 17240767306616060156",
                  "11471102 20 18408886239630590696",
                  "11796584 16 16081087069821073736",
                  "12107183 9 17267241111155589827",
                  "12236239 1 17775568636857950113",
                  "13167823 11 17989488511072408015",
                  "13533116 47 17703790280082413615",
                  "13760787 5 18412827975873334620",
                  "13862211 1 18410291377205714282",
                  "14251764 18 18130792248928864665",
                  "14252887 29 18130232571070616310",
                  "14386348 63 17894633655934485051",
                  "15375358 24 17821731632449944402",
                  "15375462 189 17989202629369425082",
                  "15788980 27 14634873045807029152",
                  "15961568 22 15792302621434739836",
                  "17834072 33 18060699511073915917",
                  "17834072 8 8574712421092702856",
                  "1813 80 18270977764365470556",
                  "19489759 90 16008464330695363773",
                  "200 152 18342454833628027937",
                  "20279233 1 17676211264187174931",
                  "20645477 70 18334572391708513674",
                  "21065198 48 17846223202477082603",
                  "21267235 1 18341900667072735030",
                  "21641784 216 18115043917656289172",
                  "22646028 1 17989203737613418531",
                  "23035841 295 17346600768414775894",
                  "23402539 116 15482666875519740997",
                  "23402655 69 18340481179758986436",
                  "23557571 272 16877656842516833596",
                  "23559900 14 16153712067303494716",
                  "26918003 58 18335142007450646065",
                  "2871803 45 18114181895806534658",
                  "300161 21 17703784808240817633",
                  "3268164 11 16009018493699839311",
                  "33824 294 18334575716181993130",
                  "34797466 226 16660659444131300534",
                  "3545911 37 18410012156490618118",
                  "42630746 31 18413109468341007854",
                  "474 4 17843671408067898640",
                  "5104073 3 18267296539601293320",
                  "542803 24 17346600772261213625",
                  "602551 16 15267047186087311278",
                  "7495541 125 16950851392081995988"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 34087, 10, -2 },
                  { 1218, 10, -2 },
                  { 124, 10, -2 },
                  { 98, 10, -2 },
                  { 187, 10, -2 },
                  { 16, 10, -2 },
                  { 0, 10, 0 },
                  { 127, 10, -2 },
                  { 0, 10, 0 },
                  { -113, 10, -2 },
                  { 0, 10, 0 },
                  { 114, 10, -2 },
                  { -3, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 725147, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1918, 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 {
              1,
              8,
              9,
              4,
              2,
              10,
              11,
              3,
              6,
              7,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "18",
          "1 -0.18",
          "10 0.27",
          "11 -0.15",
          "13 0.14",
          "14 -0.15",
          "15 -0.15",
          "16 0.18",
          "17 -0.15",
          "2 -0.28",
          "3 -0.81",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "4 0.18",
          "7 0.27",
          "8 0.27",
          "9 -0.04"
        }
      },
      {
        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 { 22, 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 {
          "5",
          "1 2 acceptor",
          "1 3 cation",
          "5 2 9 11 12 13 rings",
          "6 12 13 14 15 16 17 rings",
          "6 3 4 5 6 7 8 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}