PC-Compounds ::= {
  {
    id {
      id cid 53471836
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        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,
        1,
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        17,
        17,
        17
      },
      aid2 {
        3,
        5,
        6,
        7,
        9,
        25,
        15,
        14,
        29,
        30,
        11,
        17,
        24,
        10,
        11,
        18,
        12,
        13,
        19,
        20,
        14,
        21,
        16,
        22,
        15,
        16,
        23,
        26,
        27,
        28
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 2,
        top 10,
        bottom 11,
        below 18,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { -367, 10, -2 },
              { 33585, 10, -4 },
              { -27822, 10, -4 },
              { -1061, 10, -3 },
              { -49991, 10, -4 },
              { -29472, 10, -4 },
              { -40982, 10, -4 },
              { 48006, 10, -4 },
              { 28043, 10, -4 },
              { 13284, 10, -4 },
              { 34875, 10, -4 },
              { 8117, 10, -4 },
              { 4647, 10, -4 },
              { -5687, 10, -4 },
              { -14325, 10, -4 },
              { -9158, 10, -4 },
              { 54189, 10, -4 },
              { 30169, 10, -4 },
              { 36029, 10, -4 },
              { 28601, 10, -4 },
              { 14805, 10, -4 },
              { 8509, 10, -4 },
              { -15711, 10, -4 },
              { 4702, 10, -3 },
              { 43206, 10, -4 },
              { 55686, 10, -4 },
              { 48208, 10, -4 },
              { 64034, 10, -4 },
              { -3186, 10, -4 },
              { -56578, 10, -4 }
            },
            y {
              { -7077, 10, -4 },
              { 13703, 10, -4 },
              { 6326, 10, -4 },
              { 2039, 10, -3 },
              { -1173, 10, -4 },
              { -15205, 10, -4 },
              { -12857, 10, -4 },
              { -964, 10, -3 },
              { 1039, 10, -4 },
              { 2464, 10, -4 },
              { -3837, 10, -4 },
              { 10856, 10, -4 },
              { -4602, 10, -4 },
              { 12181, 10, -4 },
              { 5116, 10, -4 },
              { -3275, 10, -4 },
              { -14408, 10, -4 },
              { -5953, 10, -4 },
              { 4549, 10, -4 },
              { -11461, 10, -4 },
              { 16434, 10, -4 },
              { -11159, 10, -4 },
              { -8752, 10, -4 },
              { -17414, 10, -4 },
              { 12518, 10, -4 },
              { -6237, 10, -4 },
              { -22257, 10, -4 },
              { -18612, 10, -4 },
              { 24428, 10, -4 },
              { -7934, 10, -4 }
            },
            z {
              { -1695, 10, -4 },
              { 11525, 10, -4 },
              { 173, 10, -3 },
              { -14956, 10, -4 },
              { -911, 10, -3 },
              { -11304, 10, -4 },
              { 10912, 10, -4 },
              { -2494, 10, -4 },
              { 7714, 10, -4 },
              { 6115, 10, -4 },
              { -5216, 10, -4 },
              { -3757, 10, -4 },
              { 14483, 10, -4 },
              { -5262, 10, -4 },
              { 3107, 10, -4 },
              { 1298, 10, -3 },
              { -14772, 10, -4 },
              { 15901, 10, -4 },
              { -12196, 10, -4 },
              { -10016, 10, -4 },
              { -10266, 10, -4 },
              { 22241, 10, -4 },
              { 19687, 10, -4 },
              { 4029, 10, -4 },
              { 12313, 10, -4 },
              { -21904, 10, -4 },
              { -19518, 10, -4 },
              { -12495, 10, -4 },
              { -1977, 10, -3 },
              { -11959, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "032FEA5C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 366377, 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 { 50805, 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 {
                  "11128504 68 17603877710538305062",
                  "11206711 2 17530954752966620372",
                  "12032990 46 18114465651410723761",
                  "12251169 10 12751231506727644738",
                  "124424 183 16272207488159748771",
                  "12596602 18 13901902302480118382",
                  "12633257 1 15051176834549933727",
                  "12670546 177 16732709380063295038",
                  "13288520 33 18202287974385033950",
                  "14289901 80 17774436204226846497",
                  "14911166 2 17530685415609361248",
                  "14993402 34 16588029008872089316",
                  "15375462 189 15338829829715722374",
                  "16945 1 17530681009047067688",
                  "18186145 218 17168137983505829549",
                  "19026448 4 18131343111752584392",
                  "19026448 5 17418098753593487817",
                  "19784866 240 17632025161006921726",
                  "200 152 17704070681374809338",
                  "20281475 54 17274818116370665035",
                  "20645476 183 15141254268546114210",
                  "20645477 70 18060696195760226630",
                  "20871999 31 17967537826850088876",
                  "212916 134 10879989129925102420",
                  "21501502 16 17461146665498613800",
                  "21637258 2 17703780401604586590",
                  "22620623 9 18336250255068575045",
                  "22713019 99 18335141994460560826",
                  "22926399 37 15430326819086056998",
                  "231179 274 13623537848833395150",
                  "23379529 103 17829903375099875699",
                  "23402539 116 17822013073525774550",
                  "23402655 69 16732975401937065703",
                  "23557571 272 18335983060504773428",
                  "23559900 14 17988917907698125752",
                  "25147074 1 17170100448679467704",
                  "26918003 58 16917350311923043090",
                  "2838139 119 12901544676172752022",
                  "3286 77 18060139834439637616",
                  "465052 167 16056594417462189407",
                  "57096353 35 17240762861351165482",
                  "58807428 26 12895072890686289228",
                  "633830 44 18040991882001077965",
                  "76465 3 16415183625081048519"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 3135, 10, -1 },
                  { 971, 10, -2 },
                  { 152, 10, -2 },
                  { 141, 10, -2 },
                  { 404, 10, -2 },
                  { 3, 10, -2 },
                  { 2, 10, -2 },
                  { -568, 10, -2 },
                  { -265, 10, -2 },
                  { 33, 10, -2 },
                  { -5, 10, -1 },
                  { -3, 10, -2 },
                  { 4, 10, -2 },
                  { 111, 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 { 630742, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1851, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              40,
              54,
              109,
              53,
              100,
              83,
              60,
              12,
              114,
              89,
              95,
              56,
              20,
              77,
              50,
              76,
              58,
              80,
              91,
              27,
              108,
              26,
              75,
              59,
              64,
              84,
              85,
              45,
              113,
              82,
              78,
              25,
              67,
              43,
              104,
              99,
              11,
              5,
              70,
              15,
              69,
              42,
              55,
              23,
              35,
              36,
              21,
              65,
              24,
              7,
              17,
              34,
              73,
              13,
              38,
              86,
              37,
              107,
              105,
              93,
              106,
              79,
              66,
              14,
              74,
              22,
              39,
              101,
              72,
              63,
              88,
              62,
              49,
              29,
              96,
              87,
              30,
              51,
              3,
              61,
              68,
              112,
              92,
              10,
              90,
              97,
              102,
              46,
              94,
              9,
              8,
              33,
              41,
              2,
              71,
              18,
              31,
              28,
              6,
              111,
              19,
              103,
              47,
              16,
              48,
              4,
              32,
              81,
              52,
              44,
              57,
              110,
              98
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "24",
          "1 1.67",
          "10 -0.14",
          "11 0.27",
          "12 -0.15",
          "13 -0.15",
          "14 0.08",
          "15 0.08",
          "16 -0.15",
          "17 0.27",
          "2 -0.68",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.36",
          "25 0.4",
          "29 0.45",
          "3 -0.27",
          "30 0.5",
          "4 -0.53",
          "5 -0.68",
          "6 -0.65",
          "7 -0.65",
          "8 -0.9",
          "9 0.42"
        }
      },
      {
        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 { 5, 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 {
          "10",
          "1 2 acceptor",
          "1 2 donor",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 cation",
          "1 8 donor",
          "4 1 5 6 7 anion",
          "6 10 12 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}