PC-Compounds ::= {
  {
    id {
      id cid 483168
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        17,
        18,
        18,
        18
      },
      aid2 {
        9,
        14,
        11,
        15,
        17,
        16,
        27,
        16,
        17,
        9,
        11,
        12,
        10,
        23,
        24,
        10,
        19,
        11,
        20,
        13,
        16,
        14,
        15,
        21,
        22,
        25,
        26,
        18,
        28,
        29,
        30
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 1,
        top 7,
        bottom 10,
        below 19,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 8,
        top 9,
        bottom 11,
        below 20,
        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
        },
        conformers {
          {
            x {
              { -13363, 10, -4 },
              { -34114, 10, -4 },
              { 28746, 10, -4 },
              { 2017, 10, -4 },
              { -4604, 10, -4 },
              { 46899, 10, -4 },
              { -1659, 10, -3 },
              { -41286, 10, -4 },
              { -19469, 10, -4 },
              { -34385, 10, -4 },
              { -29164, 10, -4 },
              { -4226, 10, -4 },
              { 5808, 10, -4 },
              { 3948, 10, -4 },
              { 19996, 10, -4 },
              { -2403, 10, -4 },
              { 42077, 10, -4 },
              { 50113, 10, -4 },
              { -16026, 10, -4 },
              { -39986, 10, -4 },
              { 9409, 10, -4 },
              { 8052, 10, -4 },
              { -35815, 10, -4 },
              { -50079, 10, -4 },
              { 2126, 10, -3 },
              { 22573, 10, -4 },
              { 3384, 10, -4 },
              { 4878, 10, -3 },
              { 47026, 10, -4 },
              { 6071, 10, -3 }
            },
            y {
              { -24298, 10, -4 },
              { 16222, 10, -4 },
              { -5501, 10, -4 },
              { 24248, 10, -4 },
              { 25898, 10, -4 },
              { 4426, 10, -4 },
              { 453, 10, -4 },
              { -13995, 10, -4 },
              { -13237, 10, -4 },
              { -9312, 10, -4 },
              { 5226, 10, -4 },
              { 4879, 10, -4 },
              { -3735, 10, -4 },
              { -18877, 10, -4 },
              { 377, 10, -4 },
              { 19431, 10, -4 },
              { -2667, 10, -4 },
              { -9538, 10, -4 },
              { -15565, 10, -4 },
              { -10848, 10, -4 },
              { -2291, 10, -3 },
              { -23496, 10, -4 },
              { -1321, 10, -3 },
              { -9171, 10, -4 },
              { 11252, 10, -4 },
              { -3018, 10, -4 },
              { 33959, 10, -4 },
              { -20358, 10, -4 },
              { -5973, 10, -4 },
              { -722, 10, -3 }
            },
            z {
              { -6231, 10, -4 },
              { 3204, 10, -4 },
              { 2712, 10, -4 },
              { 101, 10, -2 },
              { -11729, 10, -4 },
              { -7565, 10, -4 },
              { 2819, 10, -4 },
              { -6091, 10, -4 },
              { 6692, 10, -4 },
              { 5885, 10, -4 },
              { 4063, 10, -4 },
              { -634, 10, -4 },
              { -3558, 10, -4 },
              { -4242, 10, -4 },
              { -6683, 10, -4 },
              { -1685, 10, -4 },
              { 1161, 10, -4 },
              { 11783, 10, -4 },
              { 1684, 10, -3 },
              { 15158, 10, -4 },
              { -12836, 10, -4 },
              { 4804, 10, -4 },
              { -14656, 10, -4 },
              { -7897, 10, -4 },
              { -642, 10, -3 },
              { -16794, 10, -4 },
              { 9841, 10, -4 },
              { 11009, 10, -4 },
              { 21641, 10, -4 },
              { 1039, 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 "00075F6000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 519005, 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 { 45985, 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 {
                  "10062212 137 18335423477947876723",
                  "11132069 177 18343024354644035234",
                  "11578080 2 17751614741224093692",
                  "11680986 33 17978508959851093835",
                  "12119455 92 17131829829161205518",
                  "12236239 1 18113059342254150598",
                  "12382932 28 18340215089534419507",
                  "13132413 78 18410017675233404468",
                  "13140716 1 18339085993992456848",
                  "13214271 11 18272930496847121053",
                  "13862211 1 18340482361213063967",
                  "14420673 8 17832701267610936370",
                  "14614273 12 18191871110881718301",
                  "15209294 21 17631469898871017323",
                  "15375462 189 18259701220524237130",
                  "16945 1 18267882725359589631",
                  "17804303 29 18271530900217893073",
                  "17846911 113 18342456993838276808",
                  "200 152 17675919898343996954",
                  "20510252 161 18271248214313690568",
                  "20600515 1 18411708698595208892",
                  "21029758 11 18343581875964516265",
                  "21029758 27 18261965153409309295",
                  "21267235 1 18337685194825587934",
                  "21339142 126 18336819823487373798",
                  "22182313 1 18126587655796948863",
                  "2297311 6 18271257053857545670",
                  "23366157 5 17901662997043385380",
                  "23402539 116 18341886398938339191",
                  "23419403 2 16338022162053676167",
                  "23463225 33 18335145310153999846",
                  "23557571 272 18130240297706226174",
                  "23559900 14 18058163002394835464",
                  "2748010 2 18125181367487380327",
                  "34934 24 18337390418798859083",
                  "5104073 3 18408042909985847808",
                  "81228 2 18121242911982329152",
                  "90316 7 18333729087780507828"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 33497, 10, -2 },
                  { 789, 10, -2 },
                  { 249, 10, -2 },
                  { 97, 10, -2 },
                  { 84, 10, -1 },
                  { 8, 10, -1 },
                  { 3, 10, -2 },
                  { -207, 10, -2 },
                  { 15, 10, -1 },
                  { -142, 10, -2 },
                  { -33, 10, -2 },
                  { 31, 10, -2 },
                  { 5, 10, -2 },
                  { -53, 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 { 690224, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1937, 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,
              22,
              42,
              20,
              12,
              31,
              10,
              24,
              38,
              27,
              35,
              37,
              7,
              8,
              41,
              28,
              45,
              23,
              3,
              29,
              19,
              6,
              16,
              15,
              36,
              17,
              25,
              2,
              21,
              43,
              44,
              39,
              30,
              13,
              18,
              5,
              40,
              14,
              34,
              32,
              11,
              26,
              9,
              4,
              33
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "21",
          "1 -0.45",
          "10 0.26",
          "11 0.58",
          "12 0.12",
          "13 -0.28",
          "14 0.37",
          "15 0.42",
          "16 0.71",
          "17 0.66",
          "18 0.06",
          "2 -0.57",
          "23 0.36",
          "24 0.36",
          "27 0.5",
          "3 -0.43",
          "4 -0.65",
          "5 -0.57",
          "6 -0.57",
          "7 -0.39",
          "8 -0.93",
          "9 0.44"
        }
      },
      {
        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 { 46, 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 2 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 8 cation",
          "1 8 donor",
          "3 4 5 16 anion",
          "4 7 9 10 11 rings",
          "6 1 7 9 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      atom-chiral 2,
      atom-chiral-def 1,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}