PC-Compounds ::= {
  {
    id {
      id cid 6134
    },
    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,
        42,
        43,
        44,
        45
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23
      },
      aid2 {
        12,
        14,
        14,
        20,
        15,
        21,
        13,
        38,
        16,
        39,
        17,
        40,
        18,
        41,
        19,
        42,
        21,
        43,
        22,
        44,
        23,
        45,
        13,
        15,
        24,
        19,
        25,
        16,
        26,
        22,
        27,
        17,
        28,
        18,
        29,
        20,
        30,
        21,
        32,
        23,
        31,
        33,
        34,
        35,
        36,
        37
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 1,
        top 13,
        bottom 15,
        below 24,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 4,
        top 12,
        bottom 19,
        below 25,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 1,
        top 16,
        bottom 2,
        below 26,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 3,
        top 12,
        bottom 22,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 5,
        top 14,
        bottom 17,
        below 28,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 6,
        top 18,
        bottom 16,
        below 29,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 7,
        top 20,
        bottom 17,
        below 30,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 8,
        top 21,
        bottom 13,
        below 32,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 2,
        top 18,
        bottom 23,
        below 31,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 3,
        top 9,
        bottom 19,
        below 33,
        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,
          39,
          40,
          41,
          42,
          43,
          44,
          45
        },
        conformers {
          {
            x {
              { -229, 10, -4 },
              { 13923, 10, -4 },
              { -33886, 10, -4 },
              { -7998, 10, -4 },
              { 21004, 10, -4 },
              { 47194, 10, -4 },
              { 39522, 10, -4 },
              { -36986, 10, -4 },
              { -51972, 10, -4 },
              { -2728, 10, -3 },
              { 14497, 10, -4 },
              { -11602, 10, -4 },
              { -17265, 10, -4 },
              { 11533, 10, -4 },
              { -22088, 10, -4 },
              { 23201, 10, -4 },
              { 36427, 10, -4 },
              { 38055, 10, -4 },
              { -30818, 10, -4 },
              { 25673, 10, -4 },
              { -40156, 10, -4 },
              { -17064, 10, -4 },
              { 26314, 10, -4 },
              { -8997, 10, -4 },
              { -18089, 10, -4 },
              { 9984, 10, -4 },
              { -24783, 10, -4 },
              { 23638, 10, -4 },
              { 36852, 10, -4 },
              { 47178, 10, -4 },
              { 24478, 10, -4 },
              { -29417, 10, -4 },
              { -43179, 10, -4 },
              { -1472, 10, -3 },
              { -8203, 10, -4 },
              { 2682, 10, -3 },
              { 34927, 10, -4 },
              { 455, 10, -4 },
              { 12402, 10, -4 },
              { 45671, 10, -4 },
              { 3099, 10, -3 },
              { -45603, 10, -4 },
              { -59095, 10, -4 },
              { -35127, 10, -4 },
              { 6947, 10, -4 }
            },
            y {
              { -815, 10, -3 },
              { 7383, 10, -4 },
              { -7489, 10, -4 },
              { 19588, 10, -4 },
              { -27017, 10, -4 },
              { -14747, 10, -4 },
              { 11954, 10, -4 },
              { 21805, 10, -4 },
              { 6998, 10, -4 },
              { -33492, 10, -4 },
              { 28796, 10, -4 },
              { -2387, 10, -4 },
              { 8718, 10, -4 },
              { -6504, 10, -4 },
              { -13265, 10, -4 },
              { -12924, 10, -4 },
              { -10193, 10, -4 },
              { 4704, 10, -4 },
              { 13546, 10, -4 },
              { 9868, 10, -4 },
              { 1803, 10, -4 },
              { -23865, 10, -4 },
              { 24872, 10, -4 },
              { 2071, 10, -4 },
              { 5401, 10, -4 },
              { -11605, 10, -4 },
              { -18288, 10, -4 },
              { -9369, 10, -4 },
              { -15921, 10, -4 },
              { 6405, 10, -4 },
              { 4668, 10, -4 },
              { 19739, 10, -4 },
              { -3225, 10, -4 },
              { -19544, 10, -4 },
              { -29015, 10, -4 },
              { 30637, 10, -4 },
              { 27455, 10, -4 },
              { 16245, 10, -4 },
              { -2844, 10, -3 },
              { -24175, 10, -4 },
              { 1185, 10, -3 },
              { 24617, 10, -4 },
              { 597, 10, -4 },
              { -28843, 10, -4 },
              { 26344, 10, -4 }
            },
            z {
              { -7674, 10, -4 },
              { 249, 10, -3 },
              { 6753, 10, -4 },
              { -10079, 10, -4 },
              { -7891, 10, -4 },
              { -8285, 10, -4 },
              { -933, 10, -3 },
              { -14862, 10, -4 },
              { 4031, 10, -4 },
              { 12737, 10, -4 },
              { 1967, 10, -3 },
              { -1307, 10, -4 },
              { -10158, 10, -4 },
              { 241, 10, -4 },
              { 1134, 10, -4 },
              { -7297, 10, -4 },
              { -138, 10, -4 },
              { 2897, 10, -4 },
              { -4988, 10, -4 },
              { 10309, 10, -4 },
              { -2057, 10, -4 },
              { 10886, 10, -4 },
              { 12919, 10, -4 },
              { 841, 10, -3 },
              { -20582, 10, -4 },
              { 9843, 10, -4 },
              { -8257, 10, -4 },
              { -17663, 10, -4 },
              { 9211, 10, -4 },
              { 8712, 10, -4 },
              { 19905, 10, -4 },
              { 3959, 10, -4 },
              { -11332, 10, -4 },
              { 20671, 10, -4 },
              { 7073, 10, -4 },
              { 3627, 10, -4 },
              { 19149, 10, -4 },
              { -13535, 10, -4 },
              { -12201, 10, -4 },
              { -10125, 10, -4 },
              { -13985, 10, -4 },
              { -11337, 10, -4 },
              { 2348, 10, -4 },
              { 16112, 10, -4 },
              { 14049, 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 "000017F600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 639739, 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 { 106725, 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 {
                  "10366900 7 18340483456181109621",
                  "10608611 8 18411694413301672152",
                  "11471102 20 18202560670696361926",
                  "11552529 35 17915467318327820395",
                  "11595378 159 16732974315099726725",
                  "12236239 1 15625936517393923871",
                  "12403259 415 18334289821836818293",
                  "12500047 106 18260827064311745935",
                  "12633257 1 18410003338643159298",
                  "12670545 47 18339921618645355857",
                  "12788726 201 17983012242083492298",
                  "12969540 114 17969763251702120031",
                  "13134695 92 17632853119016902448",
                  "13140716 1 18338789130406367960",
                  "13402501 40 18410573972266555758",
                  "13544592 145 18410014303821356747",
                  "13583140 156 18271807989906822622",
                  "14178342 30 17968368065076305722",
                  "14223421 5 18266456688310047618",
                  "14866123 147 16252791967844457682",
                  "15219456 202 18411979156806523958",
                  "15295992 7 18272650177374907729",
                  "18186145 218 18340480072031762305",
                  "18219364 16 17987231325517401072",
                  "19049666 15 18339077090509427674",
                  "20510252 161 18335984152027794421",
                  "20645477 56 18333735702204028631",
                  "20645477 70 17846782884366781598",
                  "20681677 76 18270675497230338427",
                  "21033648 29 18261381218562879477",
                  "221357 26 18200026236143964165",
                  "23175994 123 18059581239139780284",
                  "23557571 272 18043250343425415387",
                  "23559900 14 18334579048933839278",
                  "2748010 2 18268135647140366020",
                  "3524813 1 18337386054558445309",
                  "49207404 50 18197211670875399936",
                  "495365 180 17988627623537749608",
                  "5104073 3 18410011069684681434",
                  "6049 1 18339926038219457616",
                  "633830 44 18194672671352697053",
                  "7399639 24 17837204149117983538",
                  "7808743 9 18113622325929292828",
                  "81228 2 18041558169576923251",
                  "8809292 202 18408324367408317442",
                  "9709674 26 18339357564943666991"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 40877, 10, -2 },
                  { 872, 10, -2 },
                  { 309, 10, -2 },
                  { 13, 10, -1 },
                  { 141, 10, -2 },
                  { 53, 10, -2 },
                  { 24, 10, -2 },
                  { -76, 10, -2 },
                  { -54, 10, -2 },
                  { 11, 10, -2 },
                  { 94, 10, -2 },
                  { -9, 10, -2 },
                  { -43, 10, -2 },
                  { 257, 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 { 83742, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2302, 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,
              61,
              21,
              62,
              41,
              34,
              80,
              77,
              27,
              47,
              74,
              63,
              83,
              8,
              50,
              32,
              79,
              49,
              28,
              48,
              76,
              78,
              73,
              54,
              25,
              14,
              52,
              86,
              12,
              37,
              65,
              59,
              69,
              66,
              57,
              87,
              33,
              85,
              7,
              84,
              72,
              89,
              53,
              64,
              43,
              22,
              60,
              18,
              70,
              30,
              68,
              75,
              16,
              56,
              2,
              81,
              58,
              44,
              90,
              39,
              4,
              15,
              67,
              26,
              20,
              46,
              6,
              24,
              35,
              88,
              51,
              38,
              3,
              5,
              13,
              10,
              55,
              42,
              45,
              23,
              31,
              29,
              36,
              17,
              9,
              40,
              71,
              11,
              19,
              82
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "31",
          "1 -0.56",
          "10 -0.68",
          "11 -0.68",
          "12 0.28",
          "13 0.28",
          "14 0.56",
          "15 0.28",
          "16 0.28",
          "17 0.28",
          "18 0.28",
          "19 0.28",
          "2 -0.56",
          "20 0.28",
          "21 0.56",
          "22 0.28",
          "23 0.28",
          "3 -0.56",
          "38 0.4",
          "39 0.4",
          "4 -0.68",
          "40 0.4",
          "41 0.4",
          "42 0.4",
          "43 0.4",
          "44 0.4",
          "45 0.4",
          "5 -0.68",
          "6 -0.68",
          "7 -0.68",
          "8 -0.68",
          "9 -0.68"
        }
      },
      {
        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 { 64, 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 {
          "21",
          "1 1 acceptor",
          "1 10 acceptor",
          "1 10 donor",
          "1 11 acceptor",
          "1 11 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "1 8 donor",
          "1 9 acceptor",
          "1 9 donor",
          "6 2 14 16 17 18 20 rings",
          "6 3 12 13 15 19 21 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 10,
      atom-chiral-def 10,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}