PC-Compounds ::= {
  {
    id {
      id cid 14592
    },
    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
      },
      element {
        n,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16
      },
      aid2 {
        2,
        3,
        4,
        7,
        8,
        17,
        5,
        18,
        19,
        6,
        20,
        21,
        6,
        22,
        23,
        24,
        25,
        9,
        26,
        27,
        10,
        28,
        29,
        11,
        30,
        31,
        12,
        13,
        32,
        33,
        34,
        14,
        35,
        15,
        36,
        16,
        37,
        16,
        38,
        39
      },
      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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 2,
        above 1,
        top 7,
        bottom 8,
        below 17,
        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
        },
        conformers {
          {
            x {
              { -20994, 10, -4 },
              { -7327, 10, -4 },
              { -30884, 10, -4 },
              { -23975, 10, -4 },
              { -43713, 10, -4 },
              { -39171, 10, -4 },
              { -4919, 10, -4 },
              { 2309, 10, -4 },
              { -6996, 10, -4 },
              { 16854, 10, -4 },
              { -5155, 10, -4 },
              { 22493, 10, -4 },
              { 24289, 10, -4 },
              { 35926, 10, -4 },
              { 37722, 10, -4 },
              { 4354, 10, -3 },
              { -5651, 10, -4 },
              { -28527, 10, -4 },
              { -32158, 10, -4 },
              { -19896, 10, -4 },
              { -2059, 10, -3 },
              { -50195, 10, -4 },
              { -49364, 10, -4 },
              { -4259, 10, -3 },
              { -43273, 10, -4 },
              { 5259, 10, -4 },
              { -11289, 10, -4 },
              { 96, 10, -3 },
              { 294, 10, -4 },
              { -17123, 10, -4 },
              { -112, 10, -4 },
              { 4962, 10, -4 },
              { -6735, 10, -4 },
              { -12305, 10, -4 },
              { 16641, 10, -4 },
              { 20035, 10, -4 },
              { 40456, 10, -4 },
              { 43666, 10, -4 },
              { 54002, 10, -4 }
            },
            y {
              { 2718, 10, -4 },
              { 657, 10, -4 },
              { -1544, 10, -4 },
              { 16814, 10, -4 },
              { 4953, 10, -4 },
              { 16997, 10, -4 },
              { -14105, 10, -4 },
              { 615, 10, -3 },
              { -24277, 10, -4 },
              { 5563, 10, -4 },
              { -38522, 10, -4 },
              { 16324, 10, -4 },
              { -5727, 10, -4 },
              { 15782, 10, -4 },
              { -6269, 10, -4 },
              { 4486, 10, -4 },
              { 6474, 10, -4 },
              { 2198, 10, -4 },
              { -12402, 10, -4 },
              { 20527, 10, -4 },
              { 23298, 10, -4 },
              { 7917, 10, -4 },
              { -1942, 10, -4 },
              { 15925, 10, -4 },
              { 26352, 10, -4 },
              { -15215, 10, -4 },
              { -1684, 10, -3 },
              { 84, 10, -3 },
              { 16671, 10, -4 },
              { -23386, 10, -4 },
              { -22506, 10, -4 },
              { -40011, 10, -4 },
              { -45656, 10, -4 },
              { -4083, 10, -3 },
              { 25153, 10, -4 },
              { -14105, 10, -4 },
              { 24152, 10, -4 },
              { -15044, 10, -4 },
              { 4067, 10, -4 }
            },
            z {
              { -1527, 10, -4 },
              { 3031, 10, -4 },
              { 8369, 10, -4 },
              { -4045, 10, -4 },
              { 3394, 10, -4 },
              { -4794, 10, -4 },
              { 6858, 10, -4 },
              { -7672, 10, -4 },
              { -4411, 10, -4 },
              { -365, 10, -3 },
              { 631, 10, -4 },
              { 3015, 10, -4 },
              { -6694, 10, -4 },
              { 6732, 10, -4 },
              { -2975, 10, -4 },
              { 3738, 10, -4 },
              { 12224, 10, -4 },
              { 18417, 10, -4 },
              { 884, 10, -3 },
              { -13493, 10, -4 },
              { 4139, 10, -4 },
              { 11704, 10, -4 },
              { -2987, 10, -4 },
              { -15156, 10, -4 },
              { -857, 10, -4 },
              { 10788, 10, -4 },
              { 15367, 10, -4 },
              { -17192, 10, -4 },
              { -9994, 10, -4 },
              { -8498, 10, -4 },
              { -12705, 10, -4 },
              { 4538, 10, -4 },
              { -7517, 10, -4 },
              { 8592, 10, -4 },
              { 5422, 10, -4 },
              { -12093, 10, -4 },
              { 11963, 10, -4 },
              { -5349, 10, -4 },
              { 6624, 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 "0000390000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 288841, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 20297, 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 {
                  "10608611 8 18341329010951819680",
                  "10922049 32 18410295791809491923",
                  "11132069 177 18186524293658379805",
                  "11370993 70 18412542106680947323",
                  "12251169 10 18336262440080710180",
                  "12403259 415 18409735036516150917",
                  "12500047 106 18339921614714333392",
                  "12507560 14 18268984285728834034",
                  "12532896 13 18411697707636956143",
                  "12553582 1 17255978182240033942",
                  "12592029 89 18337113354400614683",
                  "12730499 353 18265338309750965001",
                  "13004483 165 17622431062581816038",
                  "13380535 76 18272652367829489934",
                  "13544592 145 18342467997935094014",
                  "13675066 3 18333454248195791321",
                  "14115302 16 18336559269749919428",
                  "14178000 22 18410283722893426327",
                  "14178342 30 18120079831202923338",
                  "15042514 8 18191030212610600227",
                  "15309172 13 18410299094681404273",
                  "15852999 172 18130794464267040518",
                  "18186145 218 18201167567588466441",
                  "204376 136 18411703188167712767",
                  "20510252 161 18342742944271292921",
                  "20524608 308 18338797935005227242",
                  "20645477 56 18338796818387667848",
                  "20645477 70 18059011674994732998",
                  "20832881 197 17911813379290394974",
                  "21033648 29 18340193142136207248",
                  "212916 134 18270378543491894592",
                  "21501502 16 18120373422129446948",
                  "21524375 3 18333733498637866563",
                  "23402539 116 18343292674072920285",
                  "23558518 356 17829322832864509264",
                  "23559900 14 18202283602751787834",
                  "23598291 2 17459196350919500630",
                  "257057 1 17474667733595165375",
                  "2748010 2 18335718108504451647",
                  "351380 180 18413103948712466093",
                  "366044 4 18409448076876369483",
                  "474229 33 18409449224181452067",
                  "532947 4 18197218036197040598",
                  "57426455 114 18341889706115586272",
                  "6138700 20 18050009892201017974",
                  "633830 44 18059298651919852293",
                  "69090 78 18412543240647245975",
                  "7164475 11 17977103783790699974",
                  "7364860 26 18050004390104642951",
                  "81228 2 17975688716863221595",
                  "81539 233 18188772721769776503",
                  "88987 49 18265347281457397654",
                  "9709674 26 18271810193594310862"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 32429, 10, -2 },
                  { 788, 10, -2 },
                  { 287, 10, -2 },
                  { 86, 10, -2 },
                  { 51, 10, -2 },
                  { 353, 10, -2 },
                  { -2, 10, -2 },
                  { -438, 10, -2 },
                  { -78, 10, -2 },
                  { -93, 10, -2 },
                  { 6, 10, -2 },
                  { -1, 10, -2 },
                  { -3, 10, -2 },
                  { 71, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 660496, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1908, 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,
              14,
              3,
              13,
              7,
              4,
              12,
              9,
              2,
              10,
              8,
              6,
              11,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "16",
          "1 -0.81",
          "10 -0.14",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "2 0.27",
          "3 0.27",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 0.27",
          "8 0.14"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 6, 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 {
          "4",
          "1 1 cation",
          "1 11 hydrophobe",
          "5 1 3 4 5 6 rings",
          "6 10 12 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      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 1
    }
  }
}