PC-Compounds ::= {
  {
    id {
      id cid 2886682
    },
    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 {
        o,
        n,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        18,
        18
      },
      aid2 {
        10,
        10,
        11,
        30,
        5,
        6,
        8,
        19,
        5,
        7,
        9,
        20,
        21,
        22,
        7,
        10,
        23,
        24,
        25,
        9,
        26,
        27,
        28,
        29,
        12,
        13,
        15,
        16,
        14,
        31,
        17,
        18,
        17,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39
      },
      order {
        double,
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 5,
        top 6,
        bottom 8,
        below 19,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 5,
        top 7,
        bottom 9,
        below 20,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 3,
        top 7,
        bottom 10,
        below 23,
        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 {
              { -5097, 10, -4 },
              { 3353, 10, -4 },
              { -30971, 10, -4 },
              { -3721, 10, -3 },
              { -34194, 10, -4 },
              { -20054, 10, -4 },
              { -2411, 10, -3 },
              { -4401, 10, -3 },
              { -48182, 10, -4 },
              { -6481, 10, -4 },
              { 17284, 10, -4 },
              { 25793, 10, -4 },
              { 22129, 10, -4 },
              { 35833, 10, -4 },
              { 39498, 10, -4 },
              { 20696, 10, -4 },
              { 44517, 10, -4 },
              { 41207, 10, -4 },
              { -28377, 10, -4 },
              { -40121, 10, -4 },
              { -4286, 10, -3 },
              { -25727, 10, -4 },
              { -20031, 10, -4 },
              { -25629, 10, -4 },
              { -16678, 10, -4 },
              { -42626, 10, -4 },
              { -51666, 10, -4 },
              { -58001, 10, -4 },
              { -48772, 10, -4 },
              { 253, 10, -4 },
              { 16023, 10, -4 },
              { 46406, 10, -4 },
              { 15715, 10, -4 },
              { 28811, 10, -4 },
              { 13711, 10, -4 },
              { 55218, 10, -4 },
              { 40784, 10, -4 },
              { 35397, 10, -4 },
              { 51615, 10, -4 }
            },
            y {
              { 16317, 10, -4 },
              { -5644, 10, -4 },
              { 8949, 10, -4 },
              { -4096, 10, -4 },
              { 10723, 10, -4 },
              { -1958, 10, -4 },
              { -10672, 10, -4 },
              { 2613, 10, -4 },
              { -6568, 10, -4 },
              { 4142, 10, -4 },
              { -3753, 10, -4 },
              { -1468, 10, -3 },
              { 9192, 10, -4 },
              { 11258, 10, -4 },
              { -12616, 10, -4 },
              { -28684, 10, -4 },
              { 354, 10, -4 },
              { 25123, 10, -4 },
              { 18138, 10, -4 },
              { -6961, 10, -4 },
              { 17179, 10, -4 },
              { 14275, 10, -4 },
              { -7734, 10, -4 },
              { -21121, 10, -4 },
              { -10433, 10, -4 },
              { -2916, 10, -4 },
              { 10274, 10, -4 },
              { -356, 10, -3 },
              { -1706, 10, -3 },
              { -1529, 10, -3 },
              { 1809, 10, -3 },
              { -20996, 10, -4 },
              { -30211, 10, -4 },
              { -36019, 10, -4 },
              { -30904, 10, -4 },
              { 1812, 10, -4 },
              { 30141, 10, -4 },
              { 30913, 10, -4 },
              { 25171, 10, -4 }
            },
            z {
              { -297, 10, -3 },
              { -2875, 10, -4 },
              { -549, 10, -3 },
              { 11458, 10, -4 },
              { 9381, 10, -4 },
              { -5299, 10, -4 },
              { 671, 10, -3 },
              { -10657, 10, -4 },
              { 947, 10, -4 },
              { -3569, 10, -4 },
              { -1271, 10, -4 },
              { -783, 10, -4 },
              { -219, 10, -4 },
              { 1361, 10, -4 },
              { 799, 10, -4 },
              { -1903, 10, -4 },
              { 1871, 10, -4 },
              { 2509, 10, -4 },
              { -10795, 10, -4 },
              { 21582, 10, -4 },
              { 11168, 10, -4 },
              { 15339, 10, -4 },
              { -14625, 10, -4 },
              { 3803, 10, -4 },
              { 14765, 10, -4 },
              { -20001, 10, -4 },
              { -1233, 10, -3 },
              { 4771, 10, -4 },
              { -2116, 10, -4 },
              { -3674, 10, -4 },
              { -538, 10, -4 },
              { 1212, 10, -4 },
              { -11534, 10, -4 },
              { -1271, 10, -4 },
              { 6233, 10, -4 },
              { 3085, 10, -4 },
              { -7211, 10, -4 },
              { 9766, 10, -4 },
              { 5917, 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 "002C0C1A00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 608193, 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 {
                  "10366900 7 18334020475530824466",
                  "10608611 8 18335135350019494852",
                  "1100329 8 14228441222409920571",
                  "11132069 177 18040714809207642069",
                  "11405975 8 18262516962217844273",
                  "11471102 20 18411697677972591910",
                  "11615757 297 17989208139801994304",
                  "12107183 9 17551804620539738315",
                  "12236239 1 17489586757605670431",
                  "13167823 11 18202280299389492839",
                  "13224815 77 18411419501019107095",
                  "13296908 3 17968099698603012903",
                  "13533116 47 18272650134789458699",
                  "13631057 29 17771333460097740055",
                  "13675066 3 17967818257986053569",
                  "14252887 29 18187090541703261090",
                  "14289901 80 18272647926769878899",
                  "14386348 63 18040156201698343539",
                  "14528608 73 18342175608976927244",
                  "15196674 1 18409448085265727017",
                  "15219456 202 18334294262194328342",
                  "15375358 24 18187080659041684555",
                  "15788980 27 14923944539626891770",
                  "15961568 22 16950567739747239156",
                  "17834072 33 18271803557764064023",
                  "18186145 218 17822014168399537035",
                  "19050596 39 18341334409419424392",
                  "200 152 18273207608865007255",
                  "20279233 1 18040718052161242539",
                  "204376 136 18339923839380772734",
                  "20645477 56 17968095262398058437",
                  "20645477 70 18411695448542115950",
                  "21065198 57 18335984177238136699",
                  "21065199 12 18334862709901074025",
                  "21065201 7 16805601438938430923",
                  "21267235 1 18411990143443870726",
                  "221490 88 18337114441333139310",
                  "22854114 111 18413388731098441564",
                  "22854114 59 18410854377917839424",
                  "23402539 116 11314026889507782930",
                  "23557571 272 17168137897537886525",
                  "23559900 14 18040435460587922118",
                  "239999 70 18343871000489328870",
                  "26918003 58 18186516596696845992",
                  "312423 11 17988375766618614592",
                  "33824 294 18408884031970278682",
                  "3545911 37 18335704969951345863",
                  "4214541 1 18337671923518827733",
                  "449060 50 18409731793725762373",
                  "474 4 18338795732040432304",
                  "5104073 3 18335422344097720865",
                  "5283173 99 17968925385002945933",
                  "542803 24 17060342928760074729",
                  "633830 44 17988373593249105573",
                  "7364860 26 18341332198091704054",
                  "77779 3 18411702075607698281",
                  "8272917 22 18200599094375823942",
                  "9709674 26 18337394837846050599"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 35958, 10, -2 },
                  { 1047, 10, -2 },
                  { 213, 10, -2 },
                  { 88, 10, -2 },
                  { 198, 10, -2 },
                  { 37, 10, -2 },
                  { 6, 10, -2 },
                  { -124, 10, -2 },
                  { 7, 10, -1 },
                  { -276, 10, -2 },
                  { 5, 10, -2 },
                  { 86, 10, -2 },
                  { -4, 10, -2 },
                  { 41, 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 { 777959, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2034, 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 {
              2,
              24,
              35,
              19,
              37,
              22,
              32,
              30,
              40,
              39,
              28,
              10,
              23,
              15,
              7,
              14,
              36,
              31,
              29,
              33,
              25,
              9,
              11,
              27,
              5,
              34,
              21,
              13,
              26,
              20,
              16,
              12,
              17,
              3,
              38,
              4,
              18,
              8,
              6,
              1
            }
          }
        }
      }
    },
    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 -0.57",
          "10 0.57",
          "11 0.12",
          "12 -0.14",
          "13 -0.15",
          "14 -0.14",
          "15 -0.15",
          "16 0.14",
          "17 -0.15",
          "18 0.14",
          "2 -0.55",
          "30 0.37",
          "31 0.15",
          "32 0.15",
          "36 0.15",
          "6 0.06"
        }
      },
      {
        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 { 4, 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 acceptor",
          "1 2 donor",
          "6 11 12 13 14 15 17 rings",
          "7 3 4 5 6 7 8 9 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      atom-chiral 3,
      atom-chiral-def 0,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}