PC-Compounds ::= {
  {
    id {
      id cid 5319108
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        19,
        19,
        20
      },
      aid2 {
        13,
        18,
        15,
        26,
        16,
        27,
        20,
        28,
        21,
        29,
        22,
        30,
        18,
        23,
        31,
        23,
        11,
        13,
        14,
        12,
        15,
        17,
        18,
        16,
        19,
        23,
        20,
        21,
        22,
        24,
        21,
        25,
        22
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double
      }
    },
    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
        },
        conformers {
          {
            x {
              { -875, 10, -3 },
              { 13162, 10, -4 },
              { -35848, 10, -4 },
              { 38592, 10, -4 },
              { -48969, 10, -4 },
              { 49216, 10, -4 },
              { 9838, 10, -4 },
              { -8013, 10, -4 },
              { -7361, 10, -4 },
              { -7023, 10, -4 },
              { 7603, 10, -4 },
              { 13394, 10, -4 },
              { -14787, 10, -4 },
              { -13978, 10, -4 },
              { 16339, 10, -4 },
              { -28759, 10, -4 },
              { 27337, 10, -4 },
              { 4994, 10, -4 },
              { -27983, 10, -4 },
              { 30222, 10, -4 },
              { -35367, 10, -4 },
              { 35717, 10, -4 },
              { -9575, 10, -4 },
              { 31778, 10, -4 },
              { -33407, 10, -4 },
              { 18272, 10, -4 },
              { -29558, 10, -4 },
              { 33698, 10, -4 },
              { -52407, 10, -4 },
              { 53463, 10, -4 },
              { -501, 10, -3 }
            },
            y {
              { 24363, 10, -4 },
              { -22923, 10, -4 },
              { 23039, 10, -4 },
              { -18889, 10, -4 },
              { -1365, 10, -4 },
              { 6451, 10, -4 },
              { 37562, 10, -4 },
              { -30985, 10, -4 },
              { -32915, 10, -4 },
              { -4, 10, -4 },
              { 129, 10, -3 },
              { 14102, 10, -4 },
              { 11606, 10, -4 },
              { -12206, 10, -4 },
              { -9748, 10, -4 },
              { 11411, 10, -4 },
              { 15767, 10, -4 },
              { 26319, 10, -4 },
              { -12606, 10, -4 },
              { -809, 10, -3 },
              { -807, 10, -4 },
              { 4662, 10, -4 },
              { -26034, 10, -4 },
              { 25694, 10, -4 },
              { -22058, 10, -4 },
              { -27243, 10, -4 },
              { 30462, 10, -4 },
              { -26762, 10, -4 },
              { 7737, 10, -4 },
              { -2303, 10, -4 },
              { -40323, 10, -4 }
            },
            z {
              { 81, 10, -4 },
              { -438, 10, -4 },
              { -17, 10, -4 },
              { -249, 10, -4 },
              { -264, 10, -4 },
              { 24, 10, -4 },
              { 25, 10, -3 },
              { 12378, 10, -4 },
              { -1026, 10, -3 },
              { -143, 10, -4 },
              { -96, 10, -4 },
              { 38, 10, -4 },
              { -57, 10, -4 },
              { -272, 10, -4 },
              { -186, 10, -4 },
              { -96, 10, -4 },
              { 84, 10, -4 },
              { 133, 10, -4 },
              { -315, 10, -4 },
              { -142, 10, -4 },
              { -227, 10, -4 },
              { -6, 10, -4 },
              { -219, 10, -4 },
              { 185, 10, -4 },
              { -402, 10, -4 },
              { -751, 10, -3 },
              { 68, 10, -4 },
              { 2664, 10, -4 },
              { -19, 10, -3 },
              { -53, 10, -4 },
              { 12273, 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 "005129C400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1085704, 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 { 61025, 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 16537358789096466023",
                  "10616163 171 18267026239971269566",
                  "10693767 8 18129076988872151903",
                  "10906281 52 18269293363969862516",
                  "10967382 1 18410855473023613196",
                  "1100329 8 18266740357999287201",
                  "11578080 2 16770412866524883283",
                  "11680986 33 18121780800996763697",
                  "12011746 2 18411138051806984277",
                  "12403814 3 17530960293611485044",
                  "12553582 1 18410566327594157452",
                  "12838862 33 18338778096419587084",
                  "13132413 78 18412826897483349372",
                  "13140716 1 17977950416381092113",
                  "138480 1 17690280404655245839",
                  "14178342 30 18052519248048627464",
                  "14223421 5 17977949312505860040",
                  "14790565 3 18339091392851633560",
                  "15196674 1 18410856516690129612",
                  "16945 1 18266739275736139205",
                  "193761 8 17978510067757470709",
                  "19591789 44 18338516330994550055",
                  "19930381 70 18338797784639264807",
                  "20028762 73 18129943498635155663",
                  "20510252 161 18271244915441586984",
                  "20739085 24 18048908232556668841",
                  "20905425 154 17765152765592449703",
                  "21197605 99 17978525444775177755",
                  "21267235 1 18410583889404142470",
                  "21421861 104 17540259739721096609",
                  "21501502 16 17978228588454131341",
                  "2334 1 18410855434464021965",
                  "23366157 5 17753884227887384124",
                  "23402539 116 18343010073761627860",
                  "23558518 356 17611180855284291498",
                  "23559900 14 18342458158597665012",
                  "238 59 17830128568876841765",
                  "2748010 2 18338798914188958677",
                  "335352 9 18410855503099109605",
                  "34934 24 18338229470677560930",
                  "350125 39 18049729812586693539",
                  "5104073 3 18338797818940715496",
                  "589210 1 18050849123844872961",
                  "6138700 20 18194967340200382886",
                  "69090 78 18411979187035052559",
                  "7364860 26 18268991071271149200",
                  "7832392 63 18268144434675095566",
                  "8809292 202 18263082287145482570",
                  "9709674 26 18340491182917446102"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 42051, 10, -2 },
                  { 677, 10, -2 },
                  { 376, 10, -2 },
                  { 67, 10, -2 },
                  { 82, 10, -2 },
                  { 6, 10, -2 },
                  { -3, 10, -2 },
                  { -59, 10, -2 },
                  { 5, 10, -2 },
                  { -24, 10, -2 },
                  { -2, 10, -2 },
                  { -8, 10, -2 },
                  { 28, 10, -2 },
                  { 3, 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 { 958542, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2149, 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
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "29",
          "1 -0.23",
          "12 0.09",
          "13 0.08",
          "14 0.09",
          "15 0.08",
          "16 0.08",
          "17 -0.15",
          "18 0.63",
          "19 -0.15",
          "2 -0.53",
          "20 0.08",
          "21 0.08",
          "22 0.08",
          "23 0.63",
          "24 0.15",
          "25 0.15",
          "26 0.45",
          "27 0.45",
          "28 0.45",
          "29 0.45",
          "3 -0.53",
          "30 0.45",
          "31 0.5",
          "4 -0.53",
          "5 -0.53",
          "6 -0.53",
          "7 -0.57",
          "8 -0.65",
          "9 -0.57"
        }
      },
      {
        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 { 1, 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 {
          "12",
          "1 2 donor",
          "1 3 donor",
          "1 4 donor",
          "1 5 donor",
          "1 6 donor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "3 8 9 23 anion",
          "6 1 10 11 12 13 18 rings",
          "6 10 13 14 16 19 21 rings",
          "6 11 12 15 17 20 22 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      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 572
    }
  }
}