PC-Compounds ::= {
  {
    id {
      id cid 11212172
    },
    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
      },
      element {
        cl,
        cl,
        f,
        f,
        f,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        26,
        26
      },
      aid2 {
        21,
        25,
        20,
        20,
        20,
        27,
        38,
        27,
        9,
        10,
        12,
        13,
        11,
        14,
        13,
        16,
        17,
        28,
        29,
        19,
        15,
        30,
        18,
        20,
        18,
        31,
        21,
        22,
        32,
        26,
        33,
        23,
        24,
        34,
        25,
        35,
        25,
        36,
        27,
        37
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 19,
        ltop 13,
        lbottom 33,
        right 26,
        rtop 37,
        rbottom 27,
        parity opposite,
        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
        },
        conformers {
          {
            x {
              { 10111, 10, -4 },
              { -30926, 10, -4 },
              { -29261, 10, -4 },
              { -34772, 10, -4 },
              { -39086, 10, -4 },
              { 64929, 10, -4 },
              { 59308, 10, -4 },
              { 1692, 10, -4 },
              { 14783, 10, -4 },
              { -269, 10, -3 },
              { 854, 10, -3 },
              { -6264, 10, -4 },
              { 18917, 10, -4 },
              { -15304, 10, -4 },
              { -16344, 10, -4 },
              { 7336, 10, -4 },
              { -12181, 10, -4 },
              { -523, 10, -3 },
              { 32368, 10, -4 },
              { -2959, 10, -3 },
              { -5413, 10, -4 },
              { -24673, 10, -4 },
              { -1122, 10, -3 },
              { -30479, 10, -4 },
              { -23753, 10, -4 },
              { 42893, 10, -4 },
              { 56308, 10, -4 },
              { -85, 10, -4 },
              { -1418, 10, -3 },
              { -23916, 10, -4 },
              { 15862, 10, -4 },
              { -6116, 10, -4 },
              { 34431, 10, -4 },
              { -30166, 10, -4 },
              { -5986, 10, -4 },
              { -40266, 10, -4 },
              { 41752, 10, -4 },
              { 74024, 10, -4 }
            },
            y {
              { 37724, 10, -4 },
              { 51747, 10, -4 },
              { -46779, 10, -4 },
              { -37321, 10, -4 },
              { -27381, 10, -4 },
              { 6965, 10, -4 },
              { -13158, 10, -4 },
              { 2536, 10, -4 },
              { 4876, 10, -4 },
              { -9364, 10, -4 },
              { -15226, 10, -4 },
              { 12354, 10, -4 },
              { -5953, 10, -4 },
              { -15355, 10, -4 },
              { -27823, 10, -4 },
              { -27754, 10, -4 },
              { 22418, 10, -4 },
              { -33934, 10, -4 },
              { -7767, 10, -4 },
              { -34707, 10, -4 },
              { 34105, 10, -4 },
              { 19682, 10, -4 },
              { 43197, 10, -4 },
              { 28775, 10, -4 },
              { 40534, 10, -4 },
              { 598, 10, -4 },
              { -299, 10, -3 },
              { 16942, 10, -4 },
              { 7079, 10, -4 },
              { -10729, 10, -4 },
              { -32664, 10, -4 },
              { -43629, 10, -4 },
              { -1704, 10, -3 },
              { 1069, 10, -3 },
              { 52371, 10, -4 },
              { 26586, 10, -4 },
              { 10054, 10, -4 },
              { 5077, 10, -4 }
            },
            z {
              { 11641, 10, -4 },
              { -20241, 10, -4 },
              { -7543, 10, -4 },
              { 1118, 10, -3 },
              { -7673, 10, -4 },
              { -1979, 10, -4 },
              { -11131, 10, -4 },
              { 10773, 10, -4 },
              { 8872, 10, -4 },
              { 5618, 10, -4 },
              { -114, 10, -4 },
              { 17779, 10, -4 },
              { 2247, 10, -4 },
              { 5502, 10, -4 },
              { -749, 10, -4 },
              { -6355, 10, -4 },
              { 8283, 10, -4 },
              { -6583, 10, -4 },
              { -1905, 10, -4 },
              { -1176, 10, -4 },
              { 5021, 10, -4 },
              { 2837, 10, -4 },
              { -3819, 10, -4 },
              { -6002, 10, -4 },
              { -933, 10, -3 },
              { -45, 10, -4 },
              { -5109, 10, -4 },
              { 25575, 10, -4 },
              { 23245, 10, -4 },
              { 10177, 10, -4 },
              { -10946, 10, -4 },
              { -11425, 10, -4 },
              { -7232, 10, -4 },
              { 5412, 10, -4 },
              { -6429, 10, -4 },
              { -10193, 10, -4 },
              { 5158, 10, -4 },
              { -5136, 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 "00AB158C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 53171, 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 { 35669, 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 {
                  "10411042 1 18195249047052638426",
                  "105312 117 18264213500533512652",
                  "10688039 33 18267309905265587798",
                  "11045515 52 18267306615325563186",
                  "11049842 53 16251095017570216600",
                  "11445158 3 17550107408067868095",
                  "11582403 64 17462289032273152664",
                  "12160290 23 18058712637786407858",
                  "12293681 160 17770771326087923728",
                  "12422481 6 17478578640483531793",
                  "12788726 201 18334007328810693874",
                  "13540713 5 17051348060779758819",
                  "138480 1 16321470762633574242",
                  "13911987 19 18194967327241874656",
                  "14508225 48 18270115867302441782",
                  "14556957 393 18044396022194571236",
                  "14713325 29 18410016519993138350",
                  "15198563 99 18410295847438306917",
                  "16988056 13 17905588253923291903",
                  "17980427 26 16589993698791412130",
                  "1813 80 17912387586205639910",
                  "19319366 153 17692510235911471341",
                  "20101258 96 18264221372575667498",
                  "20775438 99 17911759674629221964",
                  "21049683 271 17836938063568087744",
                  "2132832 1 18042973258490824532",
                  "21641784 216 18192451859611852100",
                  "2255824 54 17187000891438203955",
                  "23366157 5 17256796227575934074",
                  "238 59 17402615147826221091",
                  "23929065 36 18267281245396539584",
                  "24771750 20 16532014710964880868",
                  "255183 451 17838337741480818311",
                  "3103668 31 18408880746504706207",
                  "376196 1 17320146316418225000",
                  "4409770 3 18410012100566424531",
                  "6677587 24 16595862835762538861",
                  "7164475 11 18339090392893607686",
                  "7399639 24 17831042142817810345",
                  "9981440 41 17904766583434962800"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 51586, 10, -2 },
                  { 876, 10, -2 },
                  { 76, 10, -1 },
                  { 128, 10, -2 },
                  { 292, 10, -2 },
                  { 1065, 10, -2 },
                  { 2, 10, -2 },
                  { -1494, 10, -2 },
                  { 517, 10, -2 },
                  { 99, 10, -2 },
                  { 1, 10, 0 },
                  { -104, 10, -2 },
                  { -57, 10, -2 },
                  { 47, 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 { 1112572, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2875, 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,
              15,
              5,
              13,
              6,
              8,
              10,
              12,
              19,
              2,
              14,
              4,
              11,
              16,
              17,
              7,
              18,
              9,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "35",
          "1 -0.18",
          "10 -0.15",
          "12 0.4",
          "13 0.24",
          "14 -0.15",
          "15 -0.14",
          "16 -0.15",
          "17 -0.14",
          "18 -0.15",
          "19 -0.1",
          "2 -0.18",
          "20 1.16",
          "21 0.18",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.18",
          "26 -0.14",
          "27 0.71",
          "3 -0.34",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.5",
          "4 -0.34",
          "5 -0.34",
          "6 -0.65",
          "7 -0.57",
          "8 0.31",
          "9 -0.71"
        }
      },
      {
        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 { 5, 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 {
          "7",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 9 acceptor",
          "3 6 7 27 anion",
          "5 8 9 10 11 13 rings",
          "6 10 11 14 15 16 18 rings",
          "6 17 21 22 23 24 25 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}