PC-Compounds ::= {
  {
    id {
      id cid 70588376
    },
    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
      },
      element {
        o,
        o,
        o,
        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,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        20
      },
      aid2 {
        14,
        19,
        36,
        19,
        5,
        12,
        14,
        21,
        8,
        9,
        7,
        10,
        11,
        13,
        22,
        23,
        10,
        24,
        11,
        25,
        26,
        27,
        28,
        29,
        30,
        15,
        16,
        19,
        17,
        31,
        18,
        32,
        20,
        33,
        20,
        34,
        35
      },
      order {
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 5,
        top 12,
        bottom 14,
        below 21,
        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
        },
        conformers {
          {
            x {
              { 4522, 10, -3 },
              { 34896, 10, -4 },
              { 22061, 10, -4 },
              { 32605, 10, -4 },
              { 17828, 10, -4 },
              { -9362, 10, -4 },
              { -23897, 10, -4 },
              { 9356, 10, -4 },
              { 12704, 10, -4 },
              { -4239, 10, -4 },
              { -89, 10, -3 },
              { 4113, 10, -3 },
              { -32667, 10, -4 },
              { 36877, 10, -4 },
              { -35984, 10, -4 },
              { -37423, 10, -4 },
              { -44058, 10, -4 },
              { -45496, 10, -4 },
              { 30152, 10, -4 },
              { -48815, 10, -4 },
              { 34785, 10, -4 },
              { -27238, 10, -4 },
              { -25621, 10, -4 },
              { 13209, 10, -4 },
              { 19133, 10, -4 },
              { -10633, 10, -4 },
              { -475, 10, -3 },
              { 40265, 10, -4 },
              { 38214, 10, -4 },
              { 51725, 10, -4 },
              { -32514, 10, -4 },
              { -34897, 10, -4 },
              { -46672, 10, -4 },
              { -49196, 10, -4 },
              { -55107, 10, -4 },
              { 30906, 10, -4 }
            },
            y {
              { -7033, 10, -4 },
              { -29113, 10, -4 },
              { -18987, 10, -4 },
              { 6858, 10, -4 },
              { 9653, 10, -4 },
              { 14821, 10, -4 },
              { 17579, 10, -4 },
              { 10234, 10, -4 },
              { 11657, 10, -4 },
              { 12817, 10, -4 },
              { 14241, 10, -4 },
              { 18605, 10, -4 },
              { 5257, 10, -4 },
              { -6056, 10, -4 },
              { 1, 10, -3 },
              { -838, 10, -4 },
              { -11331, 10, -4 },
              { -12179, 10, -4 },
              { -18769, 10, -4 },
              { -17425, 10, -4 },
              { 5546, 10, -4 },
              { 24922, 10, -4 },
              { 22574, 10, -4 },
              { 8735, 10, -4 },
              { 11181, 10, -4 },
              { 13388, 10, -4 },
              { 15747, 10, -4 },
              { 20177, 10, -4 },
              { 27912, 10, -4 },
              { 16815, 10, -4 },
              { 4703, 10, -4 },
              { 3134, 10, -4 },
              { -15395, 10, -4 },
              { -16927, 10, -4 },
              { -2625, 10, -3 },
              { -37639, 10, -4 }
            },
            z {
              { 10968, 10, -4 },
              { 4734, 10, -4 },
              { -11373, 10, -4 },
              { -4722, 10, -4 },
              { -2816, 10, -4 },
              { 688, 10, -4 },
              { 2562, 10, -4 },
              { -13883, 10, -4 },
              { 10001, 10, -4 },
              { -12131, 10, -4 },
              { 11754, 10, -4 },
              { 143, 10, -4 },
              { 1601, 10, -4 },
              { 2081, 10, -4 },
              { -1089, 10, -3 },
              { 13211, 10, -4 },
              { -11773, 10, -4 },
              { 12329, 10, -4 },
              { -2322, 10, -4 },
              { -162, 10, -4 },
              { -15406, 10, -4 },
              { -4901, 10, -4 },
              { 12193, 10, -4 },
              { -23933, 10, -4 },
              { 18749, 10, -4 },
              { -20889, 10, -4 },
              { 21801, 10, -4 },
              { 10952, 10, -4 },
              { -485, 10, -3 },
              { -2014, 10, -4 },
              { -20048, 10, -4 },
              { 23006, 10, -4 },
              { -21499, 10, -4 },
              { 21369, 10, -4 },
              { -848, 10, -4 },
              { 1975, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "043517D800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 508266, 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 { 35591, 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 {
                  "10090160 65 18268147750453716760",
                  "10447042 23 18341603858740823271",
                  "10498660 4 8358259216179739271",
                  "11089746 13 11239729521875932505",
                  "11405975 8 18338799992258015745",
                  "11595378 159 16056887892129398803",
                  "11796584 16 18336260167931974467",
                  "12363563 72 17822017497025740629",
                  "12553582 1 17989490735960542949",
                  "12596602 18 16773795943428433843",
                  "12633257 1 16917071100852883915",
                  "12670546 177 16660938779892200044",
                  "12824470 246 18343026562347078457",
                  "12892183 10 17846775178926420504",
                  "13103583 49 17775017816462060507",
                  "13167823 11 18342742909584532549",
                  "13544653 18 18410013243091080649",
                  "13583140 156 17774424010788780352",
                  "13590594 115 9870931055671018598",
                  "13675066 3 13542474180331872193",
                  "1420 369 18410860971003992111",
                  "14251757 17 17822014228671952883",
                  "14289901 80 18343303652009556288",
                  "14341114 328 17632582681504567280",
                  "146900 427 17845937462883145080",
                  "14787075 74 17988082334685567240",
                  "14848178 5 18262226742524325162",
                  "15163728 17 8357682088196272714",
                  "15239154 128 9727628406091626241",
                  "15295992 7 11671783796852120988",
                  "15375462 189 18060421330448053497",
                  "15537594 2 18201165446127914663",
                  "1813 80 17894642452259863013",
                  "18186145 218 14851615387802951429",
                  "19141452 34 18118687617195631349",
                  "193927 3 18261683614092576235",
                  "19862831 5 15719389534040628977",
                  "20281475 54 18342740702082268225",
                  "20645477 70 18186240645290807584",
                  "20671657 53 17458628938622087837",
                  "20775530 9 17903361403079776218",
                  "21315759 227 18041002873055166515",
                  "21475661 188 11312060928632069827",
                  "21503847 285 10375878467464324414",
                  "21673915 165 18341049708880355687",
                  "22393880 68 16226597602593059601",
                  "22620623 9 17096641003033136509",
                  "22907989 373 12397455987017576177",
                  "231179 274 10087649177892002253",
                  "23503958 8 18410576163206571513",
                  "235170 7 17458060478046070015",
                  "23559900 14 18268423543183010904",
                  "27216 239 10663818594675261165",
                  "33382 64 18336272339943125267",
                  "3472631 163 8718285511635164435",
                  "392239 28 17559368388982411378",
                  "4259306 186 18335978744526461479",
                  "4340502 62 18199184160988250016",
                  "46194498 28 17024029444556352047",
                  "463206 1 18267302230581224435",
                  "4921388 177 17022910060262375835",
                  "5104073 3 18342738490036987376",
                  "633830 44 16298682576599626477",
                  "76465 3 18343577469370249053",
                  "9709674 26 18334303049792407218"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 39398, 10, -2 },
                  { 1057, 10, -2 },
                  { 242, 10, -2 },
                  { 134, 10, -2 },
                  { 402, 10, -2 },
                  { 126, 10, -2 },
                  { -4, 10, -2 },
                  { 547, 10, -2 },
                  { 114, 10, -2 },
                  { -167, 10, -2 },
                  { 7, 10, -2 },
                  { 66, 10, -2 },
                  { -3, 10, -2 },
                  { -21, 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 { 841348, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2164, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              23,
              12,
              11,
              4,
              9,
              5,
              37,
              34,
              33,
              14,
              29,
              35,
              36,
              27,
              38,
              26,
              30,
              19,
              6,
              24,
              13,
              22,
              25,
              2,
              17,
              8,
              21,
              31,
              18,
              15,
              3,
              20,
              7,
              16,
              10,
              28,
              32
            }
          }
        }
      }
    },
    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 -0.57",
          "10 -0.15",
          "11 -0.15",
          "13 -0.14",
          "14 0.51",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.72",
          "2 -0.65",
          "20 -0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "3 -0.57",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.5",
          "4 0.2",
          "5 -0.14",
          "6 -0.14",
          "7 0.29",
          "8 -0.15",
          "9 -0.15"
        }
      },
      {
        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 { 5, 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 {
          "7",
          "1 1 acceptor",
          "1 12 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "3 2 3 19 anion",
          "6 13 15 16 17 18 20 rings",
          "6 5 6 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}