PC-Compounds ::= {
  {
    id {
      id cid 46937087
    },
    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 {
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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,
        h,
        h
      },
      charge {
        {
          aid 2,
          value -1
        },
        {
          aid 4,
          value -1
        },
        {
          aid 6,
          value 1
        },
        {
          aid 7,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        19,
        20
      },
      aid2 {
        15,
        38,
        6,
        6,
        7,
        7,
        17,
        18,
        9,
        11,
        13,
        21,
        10,
        22,
        23,
        12,
        24,
        25,
        15,
        16,
        14,
        26,
        27,
        28,
        29,
        30,
        19,
        31,
        32,
        17,
        18,
        33,
        20,
        20,
        34,
        35,
        36,
        37
      },
      order {
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 9,
        top 11,
        bottom 13,
        below 21,
        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,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38
        },
        conformers {
          {
            x {
              { -4888, 10, -4 },
              { -36429, 10, -4 },
              { -22609, 10, -4 },
              { -11588, 10, -4 },
              { -27843, 10, -4 },
              { -26321, 10, -4 },
              { -18272, 10, -4 },
              { 10631, 10, -4 },
              { 24102, 10, -4 },
              { 28172, 10, -4 },
              { -953, 10, -4 },
              { 41495, 10, -4 },
              { 7627, 10, -4 },
              { 45946, 10, -4 },
              { -8211, 10, -4 },
              { -4297, 10, -4 },
              { -18812, 10, -4 },
              { -14898, 10, -4 },
              { 59303, 10, -4 },
              { -22154, 10, -4 },
              { 11911, 10, -4 },
              { 23746, 10, -4 },
              { 31928, 10, -4 },
              { 29006, 10, -4 },
              { 20523, 10, -4 },
              { 40666, 10, -4 },
              { 49261, 10, -4 },
              { 702, 10, -3 },
              { 15494, 10, -4 },
              { -1872, 10, -4 },
              { 38306, 10, -4 },
              { 46663, 10, -4 },
              { 1439, 10, -4 },
              { 67265, 10, -4 },
              { 61971, 10, -4 },
              { 58859, 10, -4 },
              { -30455, 10, -4 },
              { -10725, 10, -4 }
            },
            y {
              { -24279, 10, -4 },
              { -24364, 10, -4 },
              { -25935, 10, -4 },
              { 37102, 10, -4 },
              { 29144, 10, -4 },
              { -20486, 10, -4 },
              { 27476, 10, -4 },
              { -2833, 10, -4 },
              { 2264, 10, -4 },
              { -4638, 10, -4 },
              { -766, 10, -4 },
              { 822, 10, -4 },
              { 3731, 10, -4 },
              { -5586, 10, -4 },
              { -11629, 10, -4 },
              { 12191, 10, -4 },
              { -9536, 10, -4 },
              { 14286, 10, -4 },
              { -383, 10, -4 },
              { 3421, 10, -4 },
              { -1354, 10, -3 },
              { 13115, 10, -4 },
              { 505, 10, -4 },
              { -15448, 10, -4 },
              { -3099, 10, -4 },
              { 1167, 10, -3 },
              { -794, 10, -4 },
              { 14643, 10, -4 },
              { 1352, 10, -4 },
              { 112, 10, -4 },
              { -3814, 10, -4 },
              { -16448, 10, -4 },
              { 20575, 10, -4 },
              { -234, 10, -3 },
              { -5295, 10, -4 },
              { 10407, 10, -4 },
              { 483, 10, -3 },
              { -30828, 10, -4 }
            },
            z {
              { -9756, 10, -4 },
              { 1741, 10, -4 },
              { 18724, 10, -4 },
              { 1562, 10, -4 },
              { 13987, 10, -4 },
              { 8061, 10, -4 },
              { 6048, 10, -4 },
              { -20349, 10, -4 },
              { -14793, 10, -4 },
              { -1707, 10, -4 },
              { -10743, 10, -4 },
              { 3496, 10, -4 },
              { -33879, 10, -4 },
              { 16658, 10, -4 },
              { -5857, 10, -4 },
              { -6808, 10, -4 },
              { 2964, 10, -4 },
              { 2012, 10, -4 },
              { 21739, 10, -4 },
              { 6899, 10, -4 },
              { -22364, 10, -4 },
              { -13209, 10, -4 },
              { -22288, 10, -4 },
              { -3348, 10, -4 },
              { 5985, 10, -4 },
              { 4916, 10, -4 },
              { -4084, 10, -4 },
              { -3315, 10, -3 },
              { -41124, 10, -4 },
              { -37974, 10, -4 },
              { 24322, 10, -4 },
              { 15342, 10, -4 },
              { -10675, 10, -4 },
              { 14488, 10, -4 },
              { 31148, 10, -4 },
              { 23526, 10, -4 },
              { 13795, 10, -4 },
              { -5605, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "02CC33FF00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 506646, 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 { 55984, 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 {
                  "10610426 29 17750787933932824030",
                  "10928967 22 16807841041921365642",
                  "11036077 4 18044636638968053058",
                  "11127187 94 11386365924552793902",
                  "11578080 2 16916240875000431907",
                  "11582403 64 17482526621788019420",
                  "11725454 13 17487043471441939908",
                  "12549972 3 17771089119355282142",
                  "12553582 1 17908180837764707551",
                  "12596599 1 17748827385021917210",
                  "12716301 132 18126315010834733188",
                  "12824470 246 17460045182243777155",
                  "12892183 10 18341602716817969170",
                  "12895836 83 9871478633493642314",
                  "12930653 34 18342453704120636098",
                  "13083527 12 17914613010687833767",
                  "13140716 1 17980800243679023913",
                  "13583140 156 17917701371805825050",
                  "14178342 30 18262801766137152450",
                  "14787075 74 17180272395983605172",
                  "15295992 7 17487351330571243078",
                  "15342168 16 15195293066144229578",
                  "15475509 35 16957903840120328571",
                  "16945 1 17979113489699393029",
                  "17780758 139 18189875584083661826",
                  "18219364 16 16773789299488274352",
                  "20600515 1 18057615450136741883",
                  "20693207 138 11963690893259458384",
                  "21304303 282 18120914141522295717",
                  "21401589 2 17631723860007882432",
                  "21650355 55 18410008883430094155",
                  "23419403 2 18047447192262045525",
                  "23532345 11 18336837402841244222",
                  "23557571 272 18057910007224958293",
                  "23559900 14 18127995026232203734",
                  "266924 78 15505512635089483495",
                  "27216 239 17774706607200036224",
                  "2748010 2 17911554118105896925",
                  "3071541 236 18190482501211194157",
                  "3187 122 18341598365462392512",
                  "6049 1 17272323221508143092",
                  "633830 44 13901921011726281508",
                  "7097593 13 18116151074319621488",
                  "81228 2 17981364207239335129",
                  "84936 31 13194056576224692718",
                  "90316 7 18270687583320829483",
                  "9841814 1 17763491773354317155",
                  "9981440 41 17416386676855905522"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 37228, 10, -2 },
                  { 762, 10, -2 },
                  { 306, 10, -2 },
                  { 242, 10, -2 },
                  { 1384, 10, -2 },
                  { 14, 10, -1 },
                  { -163, 10, -2 },
                  { -166, 10, -2 },
                  { 709, 10, -2 },
                  { -488, 10, -2 },
                  { 149, 10, -2 },
                  { 162, 10, -2 },
                  { 9, 10, -2 },
                  { -43, 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 { 758283, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2171, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              49,
              42,
              8,
              46,
              3,
              16,
              13,
              38,
              32,
              26,
              39,
              37,
              48,
              11,
              33,
              43,
              4,
              20,
              45,
              36,
              17,
              31,
              29,
              12,
              22,
              47,
              40,
              6,
              41,
              9,
              7,
              27,
              15,
              18,
              30,
              19,
              14,
              2,
              25,
              10,
              23,
              24,
              35,
              21,
              28,
              5,
              44,
              34
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "17",
          "1 -0.53",
          "11 -0.14",
          "15 0.08",
          "16 -0.15",
          "17 0.13",
          "18 0.13",
          "2 -0.52",
          "20 -0.15",
          "3 -0.52",
          "33 0.15",
          "37 0.15",
          "38 0.45",
          "4 -0.52",
          "5 -0.52",
          "6 0.91",
          "7 0.91",
          "8 0.14"
        }
      },
      {
        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 { 7, 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 {
          "11",
          "1 1 donor",
          "1 13 hydrophobe",
          "1 19 hydrophobe",
          "1 2 acceptor",
          "1 2 anion",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 anion",
          "1 5 acceptor",
          "5 8 9 10 12 14 hydrophobe",
          "6 11 15 16 17 18 20 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}