PC-Compounds ::= {
  {
    id {
      id cid 5310753
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        17,
        17,
        18,
        18,
        19,
        19,
        20
      },
      aid2 {
        6,
        12,
        7,
        12,
        16,
        8,
        13,
        26,
        15,
        20,
        7,
        9,
        10,
        9,
        11,
        21,
        11,
        22,
        23,
        24,
        25,
        14,
        27,
        16,
        28,
        16,
        17,
        18,
        29,
        19,
        30,
        20,
        31,
        32
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 13,
        ltop 4,
        lbottom 27,
        right 14,
        rtop 16,
        rbottom 28,
        parity same,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { -49911, 10, -4 },
              { -59966, 10, -4 },
              { 19165, 10, -4 },
              { -4909, 10, -4 },
              { 43196, 10, -4 },
              { -40627, 10, -4 },
              { -46368, 10, -4 },
              { -18974, 10, -4 },
              { -26935, 10, -4 },
              { -38735, 10, -4 },
              { -24841, 10, -4 },
              { -62141, 10, -4 },
              { 2565, 10, -4 },
              { 1592, 10, -3 },
              { 38897, 10, -4 },
              { 24144, 10, -4 },
              { 46751, 10, -4 },
              { 60515, 10, -4 },
              { 65628, 10, -4 },
              { 56627, 10, -4 },
              { -23032, 10, -4 },
              { -43298, 10, -4 },
              { -18608, 10, -4 },
              { -67991, 10, -4 },
              { -67898, 10, -4 },
              { 102, 10, -4 },
              { -2829, 10, -4 },
              { 20606, 10, -4 },
              { 42745, 10, -4 },
              { 67246, 10, -4 },
              { 7632, 10, -3 },
              { 60106, 10, -4 }
            },
            y {
              { 16567, 10, -4 },
              { -5334, 10, -4 },
              { -13466, 10, -4 },
              { -1936, 10, -4 },
              { 11919, 10, -4 },
              { 6617, 10, -4 },
              { -5889, 10, -4 },
              { -3158, 10, -4 },
              { 832, 10, -3 },
              { -17382, 10, -4 },
              { -15936, 10, -4 },
              { 8923, 10, -4 },
              { 9306, 10, -4 },
              { 10134, 10, -4 },
              { -761, 10, -4 },
              { -2262, 10, -4 },
              { -11994, 10, -4 },
              { -10021, 10, -4 },
              { 2909, 10, -4 },
              { 13443, 10, -4 },
              { 18415, 10, -4 },
              { -27215, 10, -4 },
              { -24848, 10, -4 },
              { 11571, 10, -4 },
              { 11603, 10, -4 },
              { -10751, 10, -4 },
              { 18694, 10, -4 },
              { 199, 10, -2 },
              { -22063, 10, -4 },
              { -18542, 10, -4 },
              { 4684, 10, -4 },
              { 23721, 10, -4 }
            },
            z {
              { 55, 10, -4 },
              { 147, 10, -4 },
              { -61, 10, -4 },
              { -137, 10, -4 },
              { 45, 10, -4 },
              { 16, 10, -4 },
              { 69, 10, -4 },
              { -7, 10, -3 },
              { -56, 10, -4 },
              { 55, 10, -4 },
              { -15, 10, -4 },
              { 133, 10, -4 },
              { -202, 10, -4 },
              { -242, 10, -4 },
              { -49, 10, -4 },
              { -214, 10, -4 },
              { -19, 10, -4 },
              { 127, 10, -4 },
              { 233, 10, -4 },
              { 185, 10, -4 },
              { -91, 10, -4 },
              { 101, 10, -4 },
              { -25, 10, -4 },
              { -8749, 10, -4 },
              { 9067, 10, -4 },
              { -126, 10, -4 },
              { -231, 10, -4 },
              { -306, 10, -4 },
              { -107, 10, -4 },
              { 157, 10, -4 },
              { 346, 10, -4 },
              { 262, 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 "0051092100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 634758, 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 { 45827, 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 15195569004665723222",
                  "10411042 1 18050568745383353711",
                  "10595046 47 18409729586407828378",
                  "10835480 77 18341607157308030416",
                  "10968037 39 18410856572899237917",
                  "11089746 13 17274815861381004928",
                  "11315181 36 17917996096144461169",
                  "11524674 6 17132395025187604407",
                  "11719270 70 18131067105023966350",
                  "12091667 2 18342176678740151807",
                  "12107183 9 17690844458541239882",
                  "12236239 1 18409729564526835986",
                  "12516196 113 17989485229838856328",
                  "12616971 3 16515689978285654366",
                  "12788726 201 17774723035238642209",
                  "12916748 109 8070031077695244338",
                  "13167372 99 18340488872430691216",
                  "13288520 33 18412544327970063775",
                  "13533116 47 13973695983946789900",
                  "14251764 18 18342178882327315603",
                  "14251764 46 18411135835598525928",
                  "14341114 176 18410859867049658492",
                  "14933364 13 18410294713830781340",
                  "15183329 4 18409728439250705403",
                  "15196674 1 18410575106459961102",
                  "15788980 27 18186805794219920546",
                  "17834072 33 18342457062589395492",
                  "17844677 252 18411143536697031408",
                  "19489759 90 16343706517342684563",
                  "200 152 18131069341941557521",
                  "20281389 69 18334293158440915997",
                  "20621476 66 18271531888693945705",
                  "20681677 155 18259983786069239163",
                  "21236236 1 18271808965313110129",
                  "21267235 1 18336271223468035747",
                  "21315763 28 18411417314875485134",
                  "220451 1 17312820476985522386",
                  "22224240 67 16630800015967844678",
                  "23035841 295 18334856104462996762",
                  "23402539 116 18410007749584997893",
                  "23536379 177 18409448076876291688",
                  "23559900 14 18270673281396680601",
                  "23569943 247 17169821172937224530",
                  "239999 70 18343306947124983798",
                  "29717793 49 17917435307102830620",
                  "300161 21 18408036312340976370",
                  "3004659 81 18335422349036142106",
                  "34797466 226 17489596696672060220",
                  "3545911 37 18411419505308799589",
                  "4073 2 18041002899067277674",
                  "4214541 1 18410575089280007469",
                  "42788 4 18410855460149286788",
                  "4325135 7 18260269664183805332",
                  "4463277 17 18410011039809651156",
                  "5104073 3 18410292540308097224",
                  "5283173 99 18337951195014240136",
                  "542803 24 17530685415830907356",
                  "559249 180 18410008832360218687",
                  "59755656 215 18340493270772725126",
                  "59755656 520 16950281819194208683",
                  "6327066 14 17972309617791165869",
                  "67856867 119 18263084481848007940",
                  "7226269 152 18059577949801805457"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 38402, 10, -2 },
                  { 1807, 10, -2 },
                  { 16, 10, -1 },
                  { 59, 10, -2 },
                  { 516, 10, -2 },
                  { 18, 10, -2 },
                  { 0, 10, 0 },
                  { -14, 10, -1 },
                  { -16, 10, -2 },
                  { -43, 10, -2 },
                  { 0, 10, 0 },
                  { 3, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 843981, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2048, 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 "2012.02.08"
            },
            value ivec {
              1,
              144,
              133,
              24,
              149,
              55,
              95,
              159,
              32,
              135,
              138,
              120,
              21,
              127,
              37,
              145,
              75,
              166,
              38,
              136,
              50,
              130,
              154,
              110,
              101,
              26,
              152,
              91,
              162,
              122,
              18,
              147,
              146,
              30,
              137,
              89,
              104,
              129,
              2,
              128,
              60,
              125,
              114,
              169,
              33,
              80,
              156,
              139,
              52,
              29,
              98,
              53,
              161,
              157,
              88,
              103,
              140,
              31,
              94,
              118,
              164,
              16,
              78,
              131,
              150,
              46,
              123,
              113,
              171,
              54,
              22,
              87,
              160,
              28,
              163,
              105,
              39,
              82,
              170,
              116,
              59,
              14,
              77,
              167,
              121,
              36,
              126,
              12,
              111,
              155,
              43,
              108,
              17,
              81,
              20,
              153,
              97,
              42,
              7,
              62,
              41,
              112,
              165,
              117,
              15,
              124,
              100,
              13,
              58,
              19,
              107,
              27,
              96,
              40,
              142,
              74,
              3,
              109,
              85,
              34,
              23,
              168,
              76,
              141,
              68,
              83,
              79,
              5,
              25,
              48,
              93,
              44,
              148,
              47,
              69,
              84,
              143,
              115,
              132,
              11,
              45,
              61,
              92,
              9,
              64,
              8,
              66,
              73,
              4,
              86,
              10,
              57,
              65,
              35,
              49,
              67,
              6,
              70,
              90,
              63,
              134,
              71,
              72,
              51,
              102,
              119,
              56,
              158,
              99,
              151,
              106
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "30",
          "1 -0.36",
          "10 -0.15",
          "11 -0.15",
          "12 0.56",
          "13 -0.05",
          "14 -0.14",
          "15 0.4",
          "16 0.47",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.36",
          "20 0.16",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "26 0.4",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "4 -0.6",
          "5 -0.62",
          "6 0.08",
          "7 0.08",
          "8 0.1",
          "9 -0.15"
        }
      },
      {
        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 { 46, 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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "1 5 acceptor",
          "5 1 2 6 7 12 rings",
          "6 5 15 17 18 19 20 rings",
          "6 6 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}