PC-Compounds ::= {
  {
    id {
      id cid 26915676
    },
    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,
        40,
        41,
        42,
        43
      },
      element {
        s,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        10,
        10,
        11,
        11,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        12,
        16,
        8,
        17,
        9,
        6,
        9,
        26,
        12,
        19,
        10,
        11,
        9,
        12,
        15,
        13,
        14,
        13,
        27,
        14,
        28,
        29,
        30,
        18,
        31,
        20,
        21,
        22,
        32,
        33,
        19,
        34,
        35,
        23,
        36,
        24,
        37,
        38,
        39,
        40,
        25,
        41,
        25,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    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,
          40,
          41,
          42,
          43
        },
        conformers {
          {
            x {
              { 31776, 10, -4 },
              { -53101, 10, -4 },
              { 9991, 10, -4 },
              { 1915, 10, -4 },
              { 48247, 10, -4 },
              { -11923, 10, -4 },
              { 25771, 10, -4 },
              { -39598, 10, -4 },
              { 11778, 10, -4 },
              { -17415, 10, -4 },
              { -20269, 10, -4 },
              { 35486, 10, -4 },
              { -31252, 10, -4 },
              { -34106, 10, -4 },
              { 29384, 10, -4 },
              { 18903, 10, -4 },
              { -6056, 10, -3 },
              { 42417, 10, -4 },
              { 51388, 10, -4 },
              { 21511, 10, -4 },
              { 624, 10, -3 },
              { -73017, 10, -4 },
              { 11455, 10, -4 },
              { -3815, 10, -4 },
              { -1207, 10, -4 },
              { 5132, 10, -4 },
              { -11636, 10, -4 },
              { -16122, 10, -4 },
              { -35487, 10, -4 },
              { -40252, 10, -4 },
              { 22188, 10, -4 },
              { -54855, 10, -4 },
              { -63368, 10, -4 },
              { 45462, 10, -4 },
              { 61674, 10, -4 },
              { 31318, 10, -4 },
              { 4017, 10, -4 },
              { -79121, 10, -4 },
              { -70371, 10, -4 },
              { -79046, 10, -4 },
              { 13486, 10, -4 },
              { -1368, 10, -3 },
              { -904, 10, -3 }
            },
            y {
              { 11456, 10, -4 },
              { -8073, 10, -4 },
              { -11627, 10, -4 },
              { -10144, 10, -4 },
              { -2906, 10, -4 },
              { -9623, 10, -4 },
              { -11736, 10, -4 },
              { -8583, 10, -4 },
              { -11085, 10, -4 },
              { -10039, 10, -4 },
              { -8685, 10, -4 },
              { -241, 10, -3 },
              { -9521, 10, -4 },
              { -8166, 10, -4 },
              { -22248, 10, -4 },
              { 19602, 10, -4 },
              { -876, 10, -4 },
              { -23102, 10, -4 },
              { -13267, 10, -4 },
              { 24295, 10, -4 },
              { 2128, 10, -3 },
              { 4797, 10, -4 },
              { 30667, 10, -4 },
              { 2765, 10, -3 },
              { 32345, 10, -4 },
              { -9753, 10, -4 },
              { -10745, 10, -4 },
              { -8404, 10, -4 },
              { -9841, 10, -4 },
              { -7715, 10, -4 },
              { -29881, 10, -4 },
              { 7555, 10, -4 },
              { -7691, 10, -4 },
              { -31214, 10, -4 },
              { -13477, 10, -4 },
              { 23145, 10, -4 },
              { 17705, 10, -4 },
              { -3216, 10, -4 },
              { 11531, 10, -4 },
              { 10306, 10, -4 },
              { 34328, 10, -4 },
              { 2894, 10, -3 },
              { 37296, 10, -4 }
            },
            z {
              { 15183, 10, -4 },
              { 2964, 10, -4 },
              { 1833, 10, -3 },
              { -3704, 10, -4 },
              { 6, 10, -3 },
              { -2031, 10, -4 },
              { 1237, 10, -4 },
              { 1325, 10, -4 },
              { 6209, 10, -4 },
              { 10784, 10, -4 },
              { -13169, 10, -4 },
              { 4499, 10, -4 },
              { 12463, 10, -4 },
              { -1149, 10, -3 },
              { -7115, 10, -4 },
              { 587, 10, -3 },
              { -684, 10, -3 },
              { -11884, 10, -4 },
              { -8037, 10, -4 },
              { -7005, 10, -4 },
              { 11472, 10, -4 },
              { -373, 10, -4 },
              { -14276, 10, -4 },
              { 4201, 10, -4 },
              { -8673, 10, -4 },
              { -13354, 10, -4 },
              { 19889, 10, -4 },
              { -23213, 10, -4 },
              { 22467, 10, -4 },
              { -20431, 10, -4 },
              { -9956, 10, -4 },
              { -10935, 10, -4 },
              { -14946, 10, -4 },
              { -18397, 10, -4 },
              { -11482, 10, -4 },
              { -11555, 10, -4 },
              { 21496, 10, -4 },
              { 3922, 10, -4 },
              { 7847, 10, -4 },
              { -7648, 10, -4 },
              { -24298, 10, -4 },
              { 8557, 10, -4 },
              { -14336, 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 "019AB35C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 819833, 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 { 35522, 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 17313097584038573731",
                  "104564 63 18339078186032381096",
                  "10688039 33 18261674779392347388",
                  "11421498 54 13623798411060343957",
                  "11578080 2 14708073123238221420",
                  "116883 192 18409446973138729424",
                  "12156800 1 17695947386273996108",
                  "12166972 35 17917709115620966273",
                  "12236239 1 17418091040270287967",
                  "12422481 6 18129118735880142913",
                  "12617007 42 18334861636433647476",
                  "12633257 1 17242426530045319241",
                  "14170010 4 18413387653219775913",
                  "146900 427 8358268063891321845",
                  "15081414 286 18338510953838667348",
                  "15210252 30 17749113296525726100",
                  "15238133 3 17603851274497698321",
                  "15420108 30 17625234783494879344",
                  "15849732 13 17989204846000090863",
                  "17357779 13 18340197514797243668",
                  "17492 54 17969806214328793884",
                  "17818456 19 17917717872927719313",
                  "1813 80 18411990135128106438",
                  "18335252 114 18200864107782099629",
                  "21285901 2 18270967830237905694",
                  "21304304 249 11671790355731658796",
                  "21503847 285 18335699468446386465",
                  "21641784 216 18189920655449588164",
                  "21703447 108 18193268595337135314",
                  "221357 26 18410008806521460029",
                  "22182313 1 18266155310587191260",
                  "22289505 5 18409444778241194470",
                  "23175994 123 18333739013280968023",
                  "23352939 185 18201445752883836394",
                  "23419403 2 17559086832522394496",
                  "23559900 14 18412823616745676227",
                  "238 59 17543333312786184934",
                  "249057 3 18341891909940737639",
                  "3052486 1 17896304836320905336",
                  "340366 18 18272932760601432695",
                  "4144715 1 18410866473521990203",
                  "4340502 62 8358253748491082307",
                  "46194498 28 18260545675271090541",
                  "508706 21 18041264484388252205",
                  "5104073 3 9511200559609967599",
                  "57724786 102 18114747152579816285",
                  "6443956 14 18341047509978510424",
                  "70251023 43 18196938764791877090",
                  "7237137 82 17982473520515627638",
                  "9971528 1 18343579667960910160"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 49664, 10, -2 },
                  { 1179, 10, -2 },
                  { 332, 10, -2 },
                  { 143, 10, -2 },
                  { 1837, 10, -2 },
                  { 3, 10, 0 },
                  { -14, 10, -2 },
                  { -51, 10, -1 },
                  { 167, 10, -2 },
                  { -291, 10, -2 },
                  { 96, 10, -2 },
                  { -37, 10, -2 },
                  { 14, 10, -2 },
                  { 84, 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 { 1056634, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2768, 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,
              79,
              106,
              66,
              28,
              64,
              78,
              99,
              9,
              34,
              50,
              74,
              46,
              59,
              90,
              102,
              60,
              10,
              56,
              26,
              22,
              8,
              87,
              88,
              57,
              43,
              105,
              69,
              84,
              48,
              65,
              80,
              58,
              30,
              68,
              81,
              7,
              35,
              83,
              52,
              72,
              12,
              71,
              85,
              40,
              32,
              97,
              70,
              61,
              101,
              95,
              75,
              107,
              39,
              24,
              55,
              19,
              49,
              100,
              2,
              86,
              15,
              91,
              62,
              5,
              14,
              63,
              31,
              25,
              41,
              54,
              33,
              104,
              4,
              53,
              23,
              45,
              47,
              16,
              94,
              51,
              29,
              98,
              73,
              13,
              38,
              11,
              96,
              18,
              89,
              42,
              103,
              37,
              20,
              93,
              17,
              76,
              77,
              44,
              21,
              67,
              27,
              92,
              3,
              82,
              6,
              36
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "37",
          "1 -0.2",
          "10 -0.15",
          "11 -0.15",
          "12 0.41",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 0.1",
          "17 0.28",
          "18 -0.15",
          "19 0.16",
          "2 -0.36",
          "20 -0.15",
          "21 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 0.37",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "4 -0.55",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "5 -0.62",
          "6 0.12",
          "7 0.09",
          "8 0.08",
          "9 0.54"
        }
      },
      {
        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 donor",
          "1 5 acceptor",
          "6 16 20 21 23 24 25 rings",
          "6 5 7 12 15 18 19 rings",
          "6 6 8 10 11 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}