PC-Compounds ::= {
  {
    id {
      id cid 29942573
    },
    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
      },
      element {
        s,
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        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
      },
      charge {
        {
          aid 4,
          value -1
        },
        {
          aid 7,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26
      },
      aid2 {
        4,
        5,
        6,
        17,
        7,
        8,
        9,
        24,
        16,
        37,
        13,
        21,
        32,
        12,
        14,
        16,
        15,
        18,
        14,
        19,
        27,
        17,
        28,
        20,
        20,
        19,
        29,
        30,
        31,
        22,
        23,
        25,
        33,
        26,
        34,
        25,
        26,
        35,
        36
      },
      order {
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        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,
          34,
          35,
          36,
          37
        },
        conformers {
          {
            x {
              { -622, 10, -2 },
              { 6326, 10, -3 },
              { -1449, 10, -3 },
              { -67943, 10, -4 },
              { -67121, 10, -4 },
              { -62249, 10, -4 },
              { 70797, 10, -4 },
              { 69884, 10, -4 },
              { 58255, 10, -4 },
              { 13905, 10, -4 },
              { -18001, 10, -4 },
              { -27036, 10, -4 },
              { 216, 10, -4 },
              { -4404, 10, -4 },
              { -40631, 10, -4 },
              { -22827, 10, -4 },
              { -45253, 10, -4 },
              { -2221, 10, -3 },
              { -867, 10, -3 },
              { -36369, 10, -4 },
              { 25601, 10, -4 },
              { 36878, 10, -4 },
              { 25905, 10, -4 },
              { 4876, 10, -3 },
              { 48458, 10, -4 },
              { 37484, 10, -4 },
              { 2537, 10, -4 },
              { -4759, 10, -3 },
              { -28972, 10, -4 },
              { -5184, 10, -4 },
              { -39911, 10, -4 },
              { 15666, 10, -4 },
              { 36764, 10, -4 },
              { 17356, 10, -4 },
              { 57146, 10, -4 },
              { 37524, 10, -4 },
              { -19626, 10, -4 }
            },
            y {
              { -8575, 10, -4 },
              { -12283, 10, -4 },
              { -21485, 10, -4 },
              { -5446, 10, -4 },
              { 136, 10, -4 },
              { -22865, 10, -4 },
              { -5642, 10, -4 },
              { -11622, 10, -4 },
              { -25686, 10, -4 },
              { 20444, 10, -4 },
              { 1317, 10, -4 },
              { 1127, 10, -3 },
              { 17375, 10, -4 },
              { 4531, 10, -4 },
              { 8056, 10, -4 },
              { -11556, 10, -4 },
              { -4785, 10, -4 },
              { 24143, 10, -4 },
              { 27161, 10, -4 },
              { -14571, 10, -4 },
              { 12697, 10, -4 },
              { 15855, 10, -4 },
              { 1857, 10, -4 },
              { -267, 10, -3 },
              { 8171, 10, -4 },
              { -5828, 10, -4 },
              { -3017, 10, -4 },
              { 15737, 10, -4 },
              { 3195, 10, -3 },
              { 37199, 10, -4 },
              { -24569, 10, -4 },
              { 30156, 10, -4 },
              { 24283, 10, -4 },
              { -686, 10, -4 },
              { 10861, 10, -4 },
              { -14128, 10, -4 },
              { -29617, 10, -4 }
            },
            z {
              { -2067, 10, -4 },
              { -2349, 10, -4 },
              { 9891, 10, -4 },
              { 11106, 10, -4 },
              { -12865, 10, -4 },
              { -5537, 10, -4 },
              { -13091, 10, -4 },
              { 1078, 10, -3 },
              { -5756, 10, -4 },
              { 2745, 10, -4 },
              { 2727, 10, -4 },
              { -1702, 10, -4 },
              { 1271, 10, -4 },
              { 416, 10, -3 },
              { -3137, 10, -4 },
              { 5593, 10, -4 },
              { -24, 10, -3 },
              { -4566, 10, -4 },
              { -3083, 10, -4 },
              { 4117, 10, -4 },
              { 1525, 10, -4 },
              { 9106, 10, -4 },
              { -7246, 10, -4 },
              { -859, 10, -4 },
              { 7914, 10, -4 },
              { -8439, 10, -4 },
              { 7794, 10, -4 },
              { -6456, 10, -4 },
              { -7987, 10, -4 },
              { -5376, 10, -4 },
              { 65, 10, -2 },
              { 5165, 10, -4 },
              { 15971, 10, -4 },
              { -13452, 10, -4 },
              { 13854, 10, -4 },
              { -15448, 10, -4 },
              { 11328, 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 "01C8E32D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 793656, 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 { 71211, 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 {
                  "10 15 11600001063862910334",
                  "10693767 8 18126551539670502423",
                  "11524674 6 16917349242639834639",
                  "117089 54 17699299763886004134",
                  "12166972 35 17748548155811916836",
                  "12516196 113 18202002118953267928",
                  "12596602 18 14548735118585186558",
                  "12616971 3 15626214732696633448",
                  "12760667 363 18412548708409554849",
                  "12954195 1 18336541621782593069",
                  "13288520 33 18410575085343853365",
                  "13402501 40 18412827979994397422",
                  "13533116 47 18131069376570743864",
                  "13673619 4 18343302561341116088",
                  "13685833 64 18343021094964324176",
                  "13782708 43 18202278108655127398",
                  "13862211 1 18408884075114753651",
                  "14216079 64 18411981360304257135",
                  "14294032 229 17242723196591122389",
                  "14347332 77 18335697200666893160",
                  "14866123 147 18269281166817000545",
                  "14931854 50 18113620041270636450",
                  "15131766 46 15767496590660636257",
                  "15183329 4 18113614569044042443",
                  "15510800 12 18200889421491505358",
                  "15927050 60 17907016171430219065",
                  "17492 89 17907015428707026871",
                  "19141452 34 18201157775622070967",
                  "20028762 73 18060700593970846790",
                  "20403669 9 18413112757842883934",
                  "21130935 74 18130226064105719603",
                  "21150785 3 15791736316705449612",
                  "21267235 1 18334299790460907617",
                  "21279426 13 18334284375892003501",
                  "21682296 61 18410015477059604739",
                  "21781051 124 17459205108748655915",
                  "221357 26 18411138026601546290",
                  "23198884 109 15068622677761709509",
                  "23522609 53 18124067656118228456",
                  "23559900 14 18336262465307513385",
                  "23569943 247 18340769243786047155",
                  "24771750 20 17103699094795950597",
                  "3004659 81 18040152941944857452",
                  "335352 9 18407759249176660077",
                  "3383291 50 18334856143049819907",
                  "4340502 62 14692577623582815092",
                  "437815 12 18343585152750581569",
                  "444769 64 18410299095351317577",
                  "465052 167 18201161043559543940",
                  "5104073 3 18060135402075944208",
                  "5718773 13 18340201904386059150",
                  "59682541 35 18060125550069384722",
                  "59755656 215 18259981556907593043",
                  "6138700 20 18408321086417241667",
                  "86090 222 17417548934057113878",
                  "9709674 26 18337391655528264672"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 4967, 10, -1 },
                  { 19, 10, 0 },
                  { 251, 10, -2 },
                  { 98, 10, -2 },
                  { 606, 10, -2 },
                  { 37, 10, -2 },
                  { -2, 10, -2 },
                  { -1232, 10, -2 },
                  { -201, 10, -2 },
                  { -6, 10, -2 },
                  { -4, 10, -2 },
                  { 3, 10, -1 },
                  { -13, 10, -2 },
                  { 99, 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 { 1072479, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2724, 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,
              4,
              5,
              2,
              3,
              6
            }
          }
        }
      }
    },
    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 1.46",
          "10 -0.6",
          "13 0.1",
          "14 -0.15",
          "15 -0.15",
          "16 0.08",
          "17 -0.01",
          "18 -0.15",
          "19 -0.15",
          "2 1.46",
          "20 -0.15",
          "21 0.1",
          "22 -0.15",
          "23 -0.15",
          "24 -0.01",
          "25 -0.15",
          "26 -0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.53",
          "30 0.15",
          "31 0.15",
          "32 0.4",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.45",
          "4 -0.82",
          "5 -0.82",
          "6 -0.82",
          "7 -0.82",
          "8 -0.82",
          "9 -0.82"
        }
      },
      {
        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 { 4, 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 {
          "14",
          "1 10 cation",
          "1 10 donor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "4 1 4 5 6 anion",
          "4 2 7 8 9 anion",
          "6 11 12 13 14 18 19 rings",
          "6 11 12 15 16 17 20 rings",
          "6 21 22 23 24 25 26 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      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 2
    }
  }
}