PC-Compounds ::= {
  {
    id {
      id cid 5646
    },
    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,
        39,
        40,
        41
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        18,
        18,
        19,
        19,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25
      },
      aid2 {
        10,
        13,
        11,
        15,
        34,
        17,
        20,
        38,
        21,
        22,
        9,
        10,
        11,
        14,
        13,
        15,
        16,
        12,
        17,
        21,
        26,
        18,
        27,
        28,
        29,
        19,
        17,
        30,
        20,
        22,
        20,
        23,
        24,
        25,
        31,
        32,
        33,
        35,
        36,
        37,
        39,
        40,
        41
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 9,
        top 10,
        bottom 11,
        below 14,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 11,
        top 17,
        bottom 21,
        below 26,
        parity any,
        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,
          39,
          40,
          41
        },
        conformers {
          {
            x {
              { -5714, 10, -4 },
              { 17295, 10, -4 },
              { -6138, 10, -4 },
              { 41423, 10, -4 },
              { -4643, 10, -3 },
              { 4311, 10, -3 },
              { -43363, 10, -4 },
              { 744, 10, -3 },
              { -6495, 10, -4 },
              { 729, 10, -3 },
              { 18717, 10, -4 },
              { 32297, 10, -4 },
              { -13587, 10, -4 },
              { 952, 10, -3 },
              { -12784, 10, -4 },
              { 17985, 10, -4 },
              { 31377, 10, -4 },
              { -26896, 10, -4 },
              { -26265, 10, -4 },
              { -33256, 10, -4 },
              { 41829, 10, -4 },
              { -33925, 10, -4 },
              { -3337, 10, -3 },
              { 49773, 10, -4 },
              { -29834, 10, -4 },
              { 36503, 10, -4 },
              { 984, 10, -3 },
              { 18943, 10, -4 },
              { 1469, 10, -4 },
              { 1721, 10, -3 },
              { -38507, 10, -4 },
              { -40728, 10, -4 },
              { -26497, 10, -4 },
              { 3208, 10, -4 },
              { 56327, 10, -4 },
              { 43068, 10, -4 },
              { 55933, 10, -4 },
              { -50243, 10, -4 },
              { -22164, 10, -4 },
              { -26379, 10, -4 },
              { -38625, 10, -4 }
            },
            y {
              { 17446, 10, -4 },
              { -17759, 10, -4 },
              { -29301, 10, -4 },
              { 21344, 10, -4 },
              { -6784, 10, -4 },
              { 1925, 10, -4 },
              { 19107, 10, -4 },
              { -1908, 10, -4 },
              { -5523, 10, -4 },
              { 12928, 10, -4 },
              { -7789, 10, -4 },
              { -914, 10, -4 },
              { 6231, 10, -4 },
              { -4642, 10, -4 },
              { -17816, 10, -4 },
              { 20642, 10, -4 },
              { 14259, 10, -4 },
              { 6196, 10, -4 },
              { -18094, 10, -4 },
              { -6191, 10, -4 },
              { -4833, 10, -4 },
              { 18636, 10, -4 },
              { -31229, 10, -4 },
              { -17426, 10, -4 },
              { 31497, 10, -4 },
              { -4405, 10, -4 },
              { -15391, 10, -4 },
              { -421, 10, -4 },
              { -344, 10, -4 },
              { 31147, 10, -4 },
              { -33437, 10, -4 },
              { -31177, 10, -4 },
              { -39456, 10, -4 },
              { -27348, 10, -4 },
              { -16168, 10, -4 },
              { -25904, 10, -4 },
              { -19433, 10, -4 },
              { 2112, 10, -4 },
              { 36677, 10, -4 },
              { 2946, 10, -3 },
              { 37966, 10, -4 }
            },
            z {
              { 3047, 10, -4 },
              { -675, 10, -3 },
              { 6505, 10, -4 },
              { 3718, 10, -4 },
              { -6398, 10, -4 },
              { -19258, 10, -4 },
              { -12758, 10, -4 },
              { 8605, 10, -4 },
              { 4419, 10, -4 },
              { 5457, 10, -4 },
              { 315, 10, -4 },
              { 1822, 10, -4 },
              { 1753, 10, -4 },
              { 23535, 10, -4 },
              { 3587, 10, -4 },
              { 3308, 10, -4 },
              { 3157, 10, -4 },
              { -1871, 10, -4 },
              { -12, 10, -3 },
              { -2822, 10, -4 },
              { -906, 10, -3 },
              { -4625, 10, -4 },
              { -1143, 10, -4 },
              { -6886, 10, -4 },
              { 2464, 10, -4 },
              { 11347, 10, -4 },
              { 25637, 10, -4 },
              { 27204, 10, -4 },
              { 29623, 10, -4 },
              { 798, 10, -4 },
              { 8267, 10, -4 },
              { -9256, 10, -4 },
              { -3372, 10, -4 },
              { 8249, 10, -4 },
              { 1769, 10, -4 },
              { -5321, 10, -4 },
              { -15698, 10, -4 },
              { -7036, 10, -4 },
              { -3338, 10, -4 },
              { 12633, 10, -4 },
              { 3322, 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 "0000160E00000004"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 722136, 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 { 56024, 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 {
                  "10498660 4 18261382313731826997",
                  "10863032 1 18411699859404599622",
                  "10967382 1 18194394490431233665",
                  "11578080 2 17417518228607537552",
                  "12173636 292 18335696161268977095",
                  "12403259 226 18270398429021650051",
                  "13140716 1 18264483997352509041",
                  "13944108 23 16893413677757922717",
                  "14251751 93 18411132533016718751",
                  "14251757 17 18272097045500745902",
                  "14790565 3 17908435653420898313",
                  "15196674 1 18412544340105957336",
                  "16752209 62 18337098025825586011",
                  "16945 1 18190747620503958032",
                  "18186145 218 18342177747712423992",
                  "19591789 44 18193839241364775553",
                  "200 152 17060622161916973990",
                  "20510252 161 18412539942692754681",
                  "20600515 1 18125694860850255768",
                  "20645477 70 17632584868196692276",
                  "20691752 17 17313099765786994688",
                  "20775438 99 17123057006688455095",
                  "20871999 31 18410299107360694790",
                  "221357 26 18342454855113329623",
                  "221490 88 18341055219782085442",
                  "22182313 1 18200312251090588472",
                  "22393880 68 18412552020151243158",
                  "23402539 116 18339640019557789830",
                  "23557571 272 18192146216384667865",
                  "23559900 14 18271523105522391138",
                  "2748010 2 18196648716484618912",
                  "3004659 81 18261678061364877614",
                  "335352 9 18267584615647221388",
                  "350125 39 18339085887430800465",
                  "4058900 60 17754176376237445061",
                  "4280585 95 17623584047153996574",
                  "474 4 17095246942674579868",
                  "5104073 3 18341893012992433082",
                  "5283173 99 18411418397867036064",
                  "59554788 281 17242153864009486288",
                  "7399639 24 17697305583992843920",
                  "9709674 26 18341610472726799004"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 4734, 10, -1 },
                  { 88, 10, -1 },
                  { 32, 10, -1 },
                  { 119, 10, -2 },
                  { 325, 10, -2 },
                  { 11, 10, -2 },
                  { -24, 10, -2 },
                  { -2, 10, -1 },
                  { 384, 10, -2 },
                  { -247, 10, -2 },
                  { -4, 10, -2 },
                  { 7, 10, -1 },
                  { 6, 10, -2 },
                  { 84, 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 { 1050681, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2542, 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 {
              4,
              17,
              16,
              18,
              2,
              9,
              14,
              1,
              7,
              10,
              5,
              11,
              15,
              3,
              12,
              8,
              13,
              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 {
          "27",
          "1 -0.16",
          "10 -0.06",
          "11 0.45",
          "12 0.18",
          "13 0.08",
          "15 0.08",
          "16 -0.14",
          "17 0.49",
          "18 0.09",
          "19 -0.14",
          "2 -0.57",
          "20 0.08",
          "21 0.45",
          "22 0.42",
          "23 0.14",
          "24 0.06",
          "25 0.06",
          "3 -0.53",
          "30 0.15",
          "34 0.45",
          "38 0.45",
          "4 -0.57",
          "5 -0.53",
          "6 -0.57",
          "7 -0.57",
          "8 0.34",
          "9 -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 { 24, 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 {
          "11",
          "1 1 acceptor",
          "1 12 anion",
          "1 2 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 acceptor",
          "5 1 8 9 10 13 rings",
          "6 8 10 11 12 16 17 rings",
          "6 9 13 15 18 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 147
    }
  }
}