PC-Compounds ::= {
  {
    id {
      id cid 66388746
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        14,
        15,
        15,
        15,
        15,
        16,
        16,
        18,
        18,
        20,
        20,
        21
      },
      aid2 {
        17,
        21,
        10,
        16,
        12,
        16,
        19,
        9,
        19,
        29,
        17,
        18,
        20,
        35,
        36,
        9,
        11,
        13,
        22,
        23,
        11,
        12,
        24,
        14,
        14,
        25,
        26,
        17,
        20,
        27,
        28,
        30,
        31,
        19,
        21,
        32,
        33,
        34
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -44607, 10, -4 },
              { 47689, 10, -4 },
              { 49658, 10, -4 },
              { -2847, 10, -4 },
              { -3655, 10, -4 },
              { -29411, 10, -4 },
              { -58641, 10, -4 },
              { 20028, 10, -4 },
              { 9397, 10, -4 },
              { 38393, 10, -4 },
              { 28737, 10, -4 },
              { 39518, 10, -4 },
              { 21177, 10, -4 },
              { 31047, 10, -4 },
              { -51441, 10, -4 },
              { 54794, 10, -4 },
              { -41199, 10, -4 },
              { -22477, 10, -4 },
              { -8757, 10, -4 },
              { -48323, 10, -4 },
              { -29078, 10, -4 },
              { 8954, 10, -4 },
              { 11615, 10, -4 },
              { 27989, 10, -4 },
              { 1437, 10, -3 },
              { 31964, 10, -4 },
              { -61421, 10, -4 },
              { -51953, 10, -4 },
              { -9259, 10, -4 },
              { 65338, 10, -4 },
              { 54113, 10, -4 },
              { -38656, 10, -4 },
              { -47487, 10, -4 },
              { -25719, 10, -4 },
              { -59345, 10, -4 },
              { -55889, 10, -4 }
            },
            y {
              { 1316, 10, -3 },
              { 6874, 10, -4 },
              { -16993, 10, -4 },
              { 25598, 10, -4 },
              { 7659, 10, -4 },
              { 2108, 10, -4 },
              { -32387, 10, -4 },
              { 2193, 10, -4 },
              { 9598, 10, -4 },
              { 1856, 10, -4 },
              { 914, 10, -3 },
              { -11773, 10, -4 },
              { -11732, 10, -4 },
              { -1887, 10, -3 },
              { -8827, 10, -4 },
              { -5124, 10, -4 },
              { 1358, 10, -4 },
              { 12774, 10, -4 },
              { 15951, 10, -4 },
              { -22511, 10, -4 },
              { 1995, 10, -3 },
              { 6125, 10, -4 },
              { 2033, 10, -3 },
              { 19877, 10, -4 },
              { -1709, 10, -3 },
              { -29607, 10, -4 },
              { -5525, 10, -4 },
              { -9952, 10, -4 },
              { -144, 10, -4 },
              { -3943, 10, -4 },
              { -6406, 10, -4 },
              { -26194, 10, -4 },
              { -21475, 10, -4 },
              { 28577, 10, -4 },
              { -33661, 10, -4 },
              { -41416, 10, -4 }
            },
            z {
              { -13588, 10, -4 },
              { -11871, 10, -4 },
              { -9177, 10, -4 },
              { -1271, 10, -4 },
              { 13408, 10, -4 },
              { 4165, 10, -4 },
              { -1778, 10, -4 },
              { 11778, 10, -4 },
              { 19185, 10, -4 },
              { -3291, 10, -4 },
              { 3349, 10, -4 },
              { -1753, 10, -4 },
              { 13349, 10, -4 },
              { 6508, 10, -4 },
              { 1579, 10, -4 },
              { -15558, 10, -4 },
              { -1605, 10, -4 },
              { -1217, 10, -4 },
              { 3511, 10, -4 },
              { -4754, 10, -4 },
              { -10969, 10, -4 },
              { 29573, 10, -4 },
              { 19558, 10, -4 },
              { 2003, 10, -4 },
              { 19921, 10, -4 },
              { 769, 10, -3 },
              { -1583, 10, -4 },
              { 12489, 10, -4 },
              { 1672, 10, -3 },
              { -12808, 10, -4 },
              { -26422, 10, -4 },
              { -1121, 10, -4 },
              { -15634, 10, -4 },
              { -16551, 10, -4 },
              { 8309, 10, -4 },
              { -5621, 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 "03F5030A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 281563, 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 { 50902, 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 {
                  "10042902 136 18197497531583925735",
                  "10319926 262 10591764319850987565",
                  "10498660 4 16443349711080784468",
                  "10692045 39 10519447206899181173",
                  "10928967 22 18059841888005462663",
                  "11128504 68 17313387798788226897",
                  "11543360 7 18040998393161196088",
                  "11796584 16 18270399382377821743",
                  "12596602 18 13182723849795161775",
                  "12616971 3 16443897250749602585",
                  "12670546 177 17822292340488615172",
                  "12892183 10 11311184652113596640",
                  "12969540 114 14851608760620440601",
                  "13103583 49 13254793525575891764",
                  "13402501 40 18201723976671238831",
                  "13690498 29 18260265270442687567",
                  "13911882 115 18197772417526397009",
                  "14251732 14 18334297599700616831",
                  "14251732 17 8718834175624992823",
                  "14251751 18 18339630170960715330",
                  "14251757 5 18261114114499216515",
                  "14251758 9 14908184110253830137",
                  "14251764 30 17846502542934467135",
                  "14528608 73 17603590711975208300",
                  "14576447 43 18408605829895498922",
                  "14950920 106 15697437870840384575",
                  "14951699 99 9655277243030136310",
                  "15475509 84 8430327792860961710",
                  "15537594 2 18334860502689116115",
                  "16991981 162 17097189655372992789",
                  "1813 80 16272204168024000384",
                  "193927 3 17489590034866320288",
                  "20621476 21 17632024074000686990",
                  "20693207 138 18341038692690031953",
                  "20871999 31 18113337509678665193",
                  "21054139 6 18186799171707820298",
                  "21315763 191 18201729409577384753",
                  "21401589 2 8502383273763897711",
                  "21403212 168 12823025162462130261",
                  "21713013 43 18410288090806588101",
                  "2215653 11 18271229557429658333",
                  "22393880 68 18261106331701373820",
                  "22765269 38 12973601170498085015",
                  "22950370 63 18343025492974016145",
                  "23016692 55 18411983585540239847",
                  "23379529 103 18271529706254518726",
                  "23402655 69 17750519468797382316",
                  "235170 7 17168133516850897575",
                  "23559900 14 18339911658717059873",
                  "2838139 119 16225770696913701692",
                  "312425 83 17024578993758291271",
                  "328317 168 15574722373952996160",
                  "341906 21 9295002513833565803",
                  "3737641 26 15481843259837696604",
                  "439807 62 18335138687663128147",
                  "465052 167 17703795846327796207",
                  "58807428 26 12967139328230729789",
                  "7918774 8 17561091297258047086",
                  "8217 86 18411704330560740527",
                  "8863177 126 17917146221017258047"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 40347, 10, -2 },
                  { 1381, 10, -2 },
                  { 263, 10, -2 },
                  { 145, 10, -2 },
                  { 308, 10, -2 },
                  { 127, 10, -2 },
                  { 14, 10, -2 },
                  { 836, 10, -2 },
                  { -639, 10, -2 },
                  { 363, 10, -2 },
                  { -33, 10, -2 },
                  { -117, 10, -2 },
                  { -24, 10, -2 },
                  { 5, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 855252, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2293, 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,
              100,
              107,
              79,
              105,
              65,
              13,
              21,
              10,
              38,
              71,
              95,
              64,
              118,
              89,
              9,
              102,
              42,
              62,
              68,
              98,
              12,
              59,
              15,
              46,
              33,
              48,
              120,
              5,
              82,
              16,
              14,
              85,
              73,
              114,
              76,
              92,
              60,
              88,
              106,
              66,
              19,
              67,
              2,
              96,
              47,
              7,
              81,
              41,
              117,
              34,
              22,
              91,
              24,
              77,
              101,
              26,
              45,
              51,
              112,
              84,
              70,
              11,
              53,
              119,
              27,
              61,
              97,
              74,
              116,
              80,
              30,
              25,
              50,
              78,
              104,
              56,
              43,
              54,
              6,
              29,
              8,
              44,
              55,
              83,
              113,
              32,
              108,
              4,
              115,
              49,
              3,
              35,
              109,
              37,
              23,
              58,
              28,
              52,
              18,
              69,
              87,
              72,
              63,
              20,
              31,
              90,
              111,
              36,
              94,
              75,
              57,
              103,
              93,
              86,
              40,
              39,
              110,
              99,
              17
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "28",
          "1 -0.08",
          "10 0.08",
          "11 -0.15",
          "12 0.08",
          "13 -0.15",
          "14 -0.15",
          "15 0.18",
          "16 0.56",
          "17 0.2",
          "18 0.14",
          "19 0.72",
          "2 -0.36",
          "20 0.27",
          "21 -0.11",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "29 0.37",
          "3 -0.36",
          "34 0.15",
          "35 0.36",
          "36 0.36",
          "4 -0.57",
          "5 -0.73",
          "6 -0.57",
          "7 -0.99",
          "8 -0.14",
          "9 0.44"
        }
      },
      {
        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 { 66, 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 {
          "10",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 cation",
          "1 7 donor",
          "5 1 6 17 18 21 rings",
          "5 2 3 10 12 16 rings",
          "6 8 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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 4
    }
  }
}