PC-Compounds ::= {
  {
    id {
      id cid 25149757
    },
    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
      },
      element {
        cl,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        15
      },
      aid2 {
        13,
        9,
        6,
        8,
        11,
        9,
        15,
        25,
        6,
        7,
        9,
        16,
        17,
        18,
        8,
        10,
        12,
        13,
        19,
        20,
        21,
        22,
        14,
        23,
        14,
        24,
        26,
        27,
        28
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 7,
        bottom 9,
        below 16,
        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
        },
        conformers {
          {
            x {
              { -33795, 10, -4 },
              { 16896, 10, -4 },
              { 412, 10, -4 },
              { 32463, 10, -4 },
              { 10854, 10, -4 },
              { 11882, 10, -4 },
              { -3478, 10, -4 },
              { -8919, 10, -4 },
              { 20161, 10, -4 },
              { -109, 10, -2 },
              { -2861, 10, -4 },
              { -22106, 10, -4 },
              { -24172, 10, -4 },
              { -29737, 10, -4 },
              { 43301, 10, -4 },
              { 12747, 10, -4 },
              { 21289, 10, -4 },
              { 11231, 10, -4 },
              { -6419, 10, -4 },
              { 626, 10, -3 },
              { -8441, 10, -4 },
              { -8838, 10, -4 },
              { -26588, 10, -4 },
              { -40086, 10, -4 },
              { 34229, 10, -4 },
              { 50739, 10, -4 },
              { 47784, 10, -4 },
              { 39738, 10, -4 }
            },
            y {
              { -27113, 10, -4 },
              { -8028, 10, -4 },
              { 2068, 10, -3 },
              { -8756, 10, -4 },
              { 649, 10, -4 },
              { 16063, 10, -4 },
              { -1536, 10, -4 },
              { 1042, 10, -3 },
              { -5865, 10, -4 },
              { -13215, 10, -4 },
              { 34636, 10, -4 },
              { 10741, 10, -4 },
              { -12853, 10, -4 },
              { -957, 10, -4 },
              { -14865, 10, -4 },
              { -2859, 10, -4 },
              { 19497, 10, -4 },
              { 20239, 10, -4 },
              { -22345, 10, -4 },
              { 40678, 10, -4 },
              { 36443, 10, -4 },
              { 38142, 10, -4 },
              { 19837, 10, -4 },
              { -689, 10, -4 },
              { -6217, 10, -4 },
              { -7152, 10, -4 },
              { -22594, 10, -4 },
              { -19257, 10, -4 }
            },
            z {
              { -1484, 10, -4 },
              { 13359, 10, -4 },
              { 516, 10, -4 },
              { -3935, 10, -4 },
              { -8004, 10, -4 },
              { -7313, 10, -4 },
              { -4244, 10, -4 },
              { 629, 10, -4 },
              { 1718, 10, -4 },
              { -4985, 10, -4 },
              { 1973, 10, -4 },
              { 4906, 10, -4 },
              { -735, 10, -4 },
              { 4181, 10, -4 },
              { 3417, 10, -4 },
              { -18213, 10, -4 },
              { -2864, 10, -4 },
              { -17447, 10, -4 },
              { -8777, 10, -4 },
              { 2429, 10, -4 },
              { 11219, 10, -4 },
              { -6505, 10, -4 },
              { 8772, 10, -4 },
              { 752, 10, -3 },
              { -1361, 10, -3 },
              { 5561, 10, -4 },
              { -2871, 10, -4 },
              { 12765, 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 "017FC13D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 442223, 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 { 25461, 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 {
                  "11578080 2 17823395223766316468",
                  "11769659 78 18335984254495053935",
                  "11806522 49 18191303982141200782",
                  "12202030 40 16661781062071475403",
                  "13140716 1 18413112761953384433",
                  "14787075 74 18115588300481153176",
                  "15001771 113 18335986449265332215",
                  "15042514 8 18338804394752084995",
                  "15076042 46 17976252435436155010",
                  "15375462 189 18113340794975459162",
                  "16945 1 18267874873573634813",
                  "17804303 29 18199754656856046038",
                  "17841504 4 18265899244752697379",
                  "18186145 218 11242245204548823070",
                  "20510252 161 17912081646952637096",
                  "20559304 39 18124598836387244007",
                  "20645477 70 17977375359564430895",
                  "20871998 184 18201155438722070782",
                  "20871998 22 18339356486753654602",
                  "21501502 16 18267877262176649589",
                  "21650355 55 18411693258045166434",
                  "22112679 90 18340784696565843205",
                  "22344851 341 17407124725636838249",
                  "232386 152 18409737269730028207",
                  "2334 1 18339929340954434085",
                  "23402539 116 18200866259091158093",
                  "23419403 2 17323181273426963596",
                  "23552423 10 17978517764803121437",
                  "23557571 272 18058173817771190340",
                  "23559900 14 18270396067502027470",
                  "257057 1 18411133679741390165",
                  "2748010 2 18341888623462301629",
                  "427121 178 16194844582872062401",
                  "43471831 8 17691683806683331984",
                  "5493415 88 18338796822640151203",
                  "7364860 26 18052820539608945445",
                  "81228 2 18268150850997611096",
                  "90316 7 18338517426375085352"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 29473, 10, -2 },
                  { 546, 10, -2 },
                  { 305, 10, -2 },
                  { 86, 10, -2 },
                  { 249, 10, -2 },
                  { 2, 10, 0 },
                  { 5, 10, -2 },
                  { -53, 10, -1 },
                  { 64, 10, -2 },
                  { -78, 10, -2 },
                  { 11, 10, -2 },
                  { 21, 10, -2 },
                  { -5, 10, -2 },
                  { -6, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 617763, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1703, 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 "2010.05.05"
            },
            value ivec {
              1,
              6,
              3,
              5,
              4,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "19",
          "1 -0.18",
          "10 -0.15",
          "11 0.37",
          "12 -0.15",
          "13 0.18",
          "14 -0.15",
          "15 0.3",
          "19 0.15",
          "2 -0.57",
          "23 0.15",
          "24 0.15",
          "25 0.37",
          "3 -0.84",
          "4 -0.73",
          "5 0.2",
          "6 0.37",
          "7 -0.14",
          "8 0.1",
          "9 0.57"
        }
      },
      {
        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 { 26, 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 {
          "5",
          "1 2 acceptor",
          "1 3 cation",
          "1 4 donor",
          "5 3 5 6 7 8 rings",
          "6 7 8 10 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      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
    }
  }
}