PC-Compounds ::= {
  {
    id {
      id cid 66217897
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10
      },
      aid2 {
        6,
        8,
        11,
        26,
        11,
        5,
        24,
        25,
        6,
        10,
        12,
        13,
        14,
        8,
        9,
        15,
        16,
        17,
        18,
        11,
        19,
        20,
        21,
        22,
        23
      },
      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
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 4,
        top 6,
        bottom 10,
        below 12,
        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
        },
        conformers {
          {
            x {
              { 13169, 10, -4 },
              { -46225, 10, -4 },
              { -39493, 10, -4 },
              { 454, 10, -2 },
              { 33541, 10, -4 },
              { 27837, 10, -4 },
              { -1288, 10, -3 },
              { 1031, 10, -4 },
              { -23106, 10, -4 },
              { 37646, 10, -4 },
              { -36919, 10, -4 },
              { 26261, 10, -4 },
              { 3533, 10, -3 },
              { 25429, 10, -4 },
              { -12777, 10, -4 },
              { -15895, 10, -4 },
              { 927, 10, -4 },
              { 3981, 10, -4 },
              { -23347, 10, -4 },
              { -205, 10, -2 },
              { 44584, 10, -4 },
              { 28988, 10, -4 },
              { 42605, 10, -4 },
              { 42782, 10, -4 },
              { 49045, 10, -4 },
              { -55163, 10, -4 }
            },
            y {
              { -13027, 10, -4 },
              { 11253, 10, -4 },
              { -10401, 10, -4 },
              { 11771, 10, -4 },
              { 4478, 10, -4 },
              { -3444, 10, -4 },
              { -4718, 10, -4 },
              { 474, 10, -4 },
              { 66, 10, -2 },
              { -4383, 10, -4 },
              { 1396, 10, -4 },
              { 11878, 10, -4 },
              { -10566, 10, -4 },
              { 3164, 10, -4 },
              { -9431, 10, -4 },
              { -12449, 10, -4 },
              { 4984, 10, -4 },
              { 8133, 10, -4 },
              { 11372, 10, -4 },
              { 14084, 10, -4 },
              { -12266, 10, -4 },
              { -9133, 10, -4 },
              { 1522, 10, -4 },
              { 1818, 10, -3 },
              { 17545, 10, -4 },
              { 7768, 10, -4 }
            },
            z {
              { -4736, 10, -4 },
              { 1861, 10, -4 },
              { 3467, 10, -4 },
              { -1954, 10, -4 },
              { 2663, 10, -4 },
              { -9168, 10, -4 },
              { -1468, 10, -4 },
              { -4963, 10, -4 },
              { -1582, 10, -4 },
              { 14428, 10, -4 },
              { 1451, 10, -4 },
              { 6164, 10, -4 },
              { -12831, 10, -4 },
              { -17576, 10, -4 },
              { 8448, 10, -4 },
              { -8658, 10, -4 },
              { -14941, 10, -4 },
              { 2272, 10, -4 },
              { -11439, 10, -4 },
              { 5981, 10, -4 },
              { 11294, 10, -4 },
              { 19142, 10, -4 },
              { 22223, 10, -4 },
              { -9435, 10, -4 },
              { 5614, 10, -4 },
              { 391, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03F267A900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 51272, 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 { 30503, 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 {
                  "11987891 27 17022620892392868571",
                  "13690532 89 10737286852734738365",
                  "14123238 8 18408604790107166317",
                  "14252887 29 14779261999857542368",
                  "177051 138 15213017124753556550",
                  "17834072 8 7925639886383832627",
                  "190213 19 17561085795584126131",
                  "20432913 95 15429756172303516241",
                  "20645477 70 17274546403791458375",
                  "20724930 37 18335978693002860050",
                  "20767249 442 17775560953588705970",
                  "21119208 17 13758078506475653220",
                  "22485316 2 17240479217189149451",
                  "23402539 116 17603578643148709575",
                  "23402655 69 16845576396153590428",
                  "3060560 45 15123793985706769948",
                  "32948 21 10087653580117643987",
                  "42 15 17167858638917170266",
                  "449060 50 18272656761369848775",
                  "449060 62 18060423491027411734",
                  "522135 26 13542467548933528638",
                  "94968 8 12324239434862203304",
                  "9882013 296 18259983786137537700"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 2135, 10, -1 },
                  { 1002, 10, -2 },
                  { 117, 10, -2 },
                  { 96, 10, -2 },
                  { 357, 10, -2 },
                  { 9, 10, -2 },
                  { 2, 10, -1 },
                  { -279, 10, -2 },
                  { 185, 10, -2 },
                  { -7, 10, -2 },
                  { -7, 10, -2 },
                  { -96, 10, -2 },
                  { 1, 10, -1 },
                  { 4, 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 { 378809, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1397, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              65,
              31,
              113,
              4,
              153,
              9,
              139,
              18,
              23,
              146,
              109,
              104,
              29,
              122,
              16,
              15,
              140,
              96,
              28,
              3,
              149,
              80,
              62,
              100,
              11,
              103,
              114,
              145,
              69,
              121,
              44,
              59,
              6,
              110,
              137,
              71,
              49,
              78,
              50,
              119,
              10,
              20,
              118,
              94,
              81,
              126,
              35,
              17,
              84,
              141,
              115,
              61,
              34,
              143,
              93,
              76,
              132,
              83,
              75,
              19,
              135,
              97,
              5,
              85,
              147,
              87,
              105,
              22,
              123,
              127,
              43,
              90,
              79,
              51,
              48,
              41,
              88,
              150,
              2,
              102,
              124,
              152,
              13,
              36,
              120,
              131,
              25,
              125,
              73,
              89,
              82,
              151,
              24,
              136,
              30,
              108,
              8,
              130,
              55,
              52,
              134,
              46,
              26,
              74,
              99,
              54,
              95,
              66,
              40,
              70,
              37,
              67,
              92,
              111,
              107,
              72,
              7,
              56,
              133,
              101,
              33,
              57,
              148,
              38,
              60,
              68,
              47,
              63,
              21,
              39,
              142,
              58,
              42,
              86,
              64,
              12,
              138,
              144,
              14,
              77,
              91,
              98,
              27,
              32,
              117,
              128,
              53,
              116,
              112,
              106,
              45,
              129
            }
          }
        }
      }
    },
    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 0.66",
          "2 -0.65",
          "24 0.36",
          "25 0.36",
          "26 0.5",
          "3 -0.57",
          "4 -0.99",
          "5 0.27",
          "6 0.23",
          "8 0.23",
          "9 0.06"
        }
      },
      {
        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 { 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 {
          "6",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "3 2 3 11 anion",
          "5 1 6 7 8 9 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 11,
      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
    }
  }
}