PC-Compounds ::= {
  {
    id {
      id cid 66232103
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11
      },
      aid2 {
        7,
        8,
        12,
        29,
        12,
        6,
        27,
        28,
        6,
        7,
        13,
        14,
        10,
        15,
        16,
        17,
        9,
        18,
        19,
        11,
        20,
        21,
        22,
        23,
        24,
        12,
        25,
        26
      },
      order {
        single,
        single,
        single,
        single,
        double,
        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 6,
        above 4,
        top 5,
        bottom 10,
        below 15,
        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
        },
        conformers {
          {
            x {
              { -5825, 10, -4 },
              { 55815, 10, -4 },
              { 47367, 10, -4 },
              { -46094, 10, -4 },
              { -33181, 10, -4 },
              { -45675, 10, -4 },
              { -20097, 10, -4 },
              { 7282, 10, -4 },
              { 21009, 10, -4 },
              { -58371, 10, -4 },
              { 32114, 10, -4 },
              { 45656, 10, -4 },
              { -3331, 10, -3 },
              { -3371, 10, -3 },
              { -45493, 10, -4 },
              { -19362, 10, -4 },
              { -19573, 10, -4 },
              { 5951, 10, -4 },
              { 6438, 10, -4 },
              { 22318, 10, -4 },
              { 2182, 10, -3 },
              { -59149, 10, -4 },
              { -67328, 10, -4 },
              { -58472, 10, -4 },
              { 30963, 10, -4 },
              { 31751, 10, -4 },
              { -38533, 10, -4 },
              { -54727, 10, -4 },
              { 64582, 10, -4 }
            },
            y {
              { -9408, 10, -4 },
              { 9133, 10, -4 },
              { -11204, 10, -4 },
              { 13731, 10, -4 },
              { -6337, 10, -4 },
              { 2344, 10, -4 },
              { 1449, 10, -4 },
              { 2778, 10, -4 },
              { -36, 10, -2 },
              { -5953, 10, -4 },
              { 6634, 10, -4 },
              { 434, 10, -4 },
              { -14675, 10, -4 },
              { -10756, 10, -4 },
              { 6158, 10, -4 },
              { 5664, 10, -4 },
              { 961, 10, -3 },
              { 10956, 10, -4 },
              { 6883, 10, -4 },
              { -11926, 10, -4 },
              { -7796, 10, -4 },
              { -9874, 10, -4 },
              { 29, 10, -4 },
              { -14469, 10, -4 },
              { 14988, 10, -4 },
              { 10448, 10, -4 },
              { 20209, 10, -4 },
              { 18965, 10, -4 },
              { 4979, 10, -4 }
            },
            z {
              { 933, 10, -4 },
              { -1802, 10, -4 },
              { 3835, 10, -4 },
              { 6241, 10, -4 },
              { -565, 10, -4 },
              { -2937, 10, -4 },
              { -2028, 10, -4 },
              { -1565, 10, -4 },
              { 324, 10, -4 },
              { -1051, 10, -4 },
              { -1837, 10, -4 },
              { 451, 10, -4 },
              { -7709, 10, -4 },
              { 9481, 10, -4 },
              { -13216, 10, -4 },
              { -12106, 10, -4 },
              { 5234, 10, -4 },
              { 5596, 10, -4 },
              { -11683, 10, -4 },
              { -6712, 10, -4 },
              { 10438, 10, -4 },
              { 9153, 10, -4 },
              { -307, 10, -3 },
              { -7941, 10, -4 },
              { 5154, 10, -4 },
              { -12099, 10, -4 },
              { 4087, 10, -4 },
              { 4823, 10, -4 },
              { -353, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03F29F2700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 57226, 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 { 35578, 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 {
                  "114248 4 16128656353580229903",
                  "12815109 37 10015865383877129751",
                  "13533116 47 18060137601236387938",
                  "14123238 8 18411981364472435599",
                  "1420 363 17749114396142673139",
                  "14251718 22 18060419135941213943",
                  "14251764 18 18335134298438127658",
                  "15501527 16 18271812281428373553",
                  "17834072 33 18342736342632206591",
                  "17834076 25 18273496784306635798",
                  "187816 3 15841836659347523871",
                  "20281389 69 18335701620352141305",
                  "20645477 70 18200879474616195046",
                  "20719005 15 18410573989451706207",
                  "20767249 13 11815897859699058406",
                  "20767249 213 18259986002319556933",
                  "20828058 44 11963392946919676305",
                  "212847 35 18413387644608969800",
                  "220451 1 16415481562250725375",
                  "23402539 116 18059850666949542741",
                  "23402655 69 18343582949669436598",
                  "366044 4 18334857233765472275",
                  "42788 4 18411981364419662038",
                  "522135 26 18186800275667090530"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 23408, 10, -2 },
                  { 1472, 10, -2 },
                  { 108, 10, -2 },
                  { 66, 10, -2 },
                  { 49, 10, -2 },
                  { 4, 10, -2 },
                  { 0, 10, 0 },
                  { 134, 10, -2 },
                  { 27, 10, -2 },
                  { -11, 10, -2 },
                  { 11, 10, -2 },
                  { -16, 10, -2 },
                  { 2, 10, -2 },
                  { -49, 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 { 416013, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 153, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              78,
              61,
              6,
              74,
              14,
              13,
              46,
              26,
              24,
              16,
              9,
              70,
              33,
              58,
              28,
              64,
              38,
              30,
              47,
              49,
              36,
              15,
              40,
              69,
              62,
              66,
              41,
              63,
              71,
              50,
              23,
              5,
              21,
              68,
              59,
              4,
              19,
              53,
              8,
              54,
              57,
              56,
              37,
              7,
              51,
              44,
              52,
              75,
              43,
              73,
              65,
              20,
              39,
              77,
              45,
              10,
              27,
              17,
              42,
              3,
              2,
              76,
              29,
              35,
              67,
              32,
              25,
              12,
              48,
              34,
              31,
              22,
              72,
              60,
              55,
              11,
              18
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "12",
          "1 -0.46",
          "11 0.06",
          "12 0.66",
          "2 -0.65",
          "27 0.36",
          "28 0.36",
          "29 0.5",
          "3 -0.57",
          "4 -0.99",
          "6 0.27",
          "7 0.23",
          "8 0.23"
        }
      },
      {
        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 { 7, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "3 1 5 7 hydrophobe",
          "3 2 3 12 anion",
          "3 8 9 11 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 12,
      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
    }
  }
}