PC-Compounds ::= {
  {
    id {
      id cid 65403
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        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,
        3,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        12,
        12,
        12,
        13,
        13,
        13
      },
      aid2 {
        10,
        12,
        11,
        13,
        10,
        24,
        11,
        25,
        6,
        7,
        14,
        15,
        8,
        16,
        17,
        9,
        18,
        19,
        10,
        20,
        21,
        11,
        22,
        23,
        26,
        27,
        28,
        29,
        30,
        31
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 24969, 10, -4 },
              { -38403, 10, -4 },
              { 38991, 10, -4 },
              { -28292, 10, -4 },
              { 4221, 10, -4 },
              { 15083, 10, -4 },
              { -6954, 10, -4 },
              { 22261, 10, -4 },
              { -17415, 10, -4 },
              { 29563, 10, -4 },
              { -28522, 10, -4 },
              { 34321, 10, -4 },
              { -49824, 10, -4 },
              { 8779, 10, -4 },
              { -96, 10, -4 },
              { 10575, 10, -4 },
              { 2242, 10, -3 },
              { -11681, 10, -4 },
              { -2898, 10, -4 },
              { 29726, 10, -4 },
              { 1533, 10, -3 },
              { -12899, 10, -4 },
              { -21624, 10, -4 },
              { 42418, 10, -4 },
              { -36645, 10, -4 },
              { 44311, 10, -4 },
              { 30832, 10, -4 },
              { 3457, 10, -3 },
              { -56468, 10, -4 },
              { -55212, 10, -4 },
              { -46739, 10, -4 }
            },
            y {
              { -13192, 10, -4 },
              { 3748, 10, -4 },
              { 3235, 10, -4 },
              { -17478, 10, -4 },
              { 15193, 10, -4 },
              { 20029, 10, -4 },
              { 7287, 10, -4 },
              { 8994, 10, -4 },
              { 2673, 10, -4 },
              { -457, 10, -4 },
              { -4665, 10, -4 },
              { -23768, 10, -4 },
              { -16, 10, -2 },
              { 9067, 10, -4 },
              { 23953, 10, -4 },
              { 26964, 10, -4 },
              { 25849, 10, -4 },
              { 13484, 10, -4 },
              { -1527, 10, -4 },
              { 13514, 10, -4 },
              { 348, 10, -3 },
              { -3999, 10, -4 },
              { 11213, 10, -4 },
              { -4672, 10, -4 },
              { -20833, 10, -4 },
              { -21239, 10, -4 },
              { -32658, 10, -4 },
              { -25981, 10, -4 },
              { 6725, 10, -4 },
              { -855, 10, -3 },
              { -6466, 10, -4 }
            },
            z {
              { -2699, 10, -4 },
              { -1023, 10, -4 },
              { 6374, 10, -4 },
              { 1467, 10, -4 },
              { 6648, 10, -4 },
              { -3028, 10, -4 },
              { -17, 10, -3 },
              { -10779, 10, -4 },
              { 9945, 10, -4 },
              { -1642, 10, -4 },
              { 2981, 10, -4 },
              { -213, 10, -4 },
              { -786, 10, -3 },
              { 14519, 10, -4 },
              { 11645, 10, -4 },
              { -10235, 10, -4 },
              { 2687, 10, -4 },
              { -789, 10, -3 },
              { -5258, 10, -4 },
              { -1742, 10, -3 },
              { -1721, 10, -3 },
              { 17379, 10, -4 },
              { 15378, 10, -4 },
              { 11888, 10, -4 },
              { -3373, 10, -4 },
              { -3907, 10, -4 },
              { -5539, 10, -4 },
              { 10492, 10, -4 },
              { -10327, 10, -4 },
              { -1356, 10, -4 },
              { -17158, 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 "0000FF7B0000000B"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 22354, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 15223, 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 {
                  "11615757 297 11025794289011132181",
                  "116883 192 18041276565292524692",
                  "12815109 37 18410007754043722672",
                  "13549 16 18261107466005464469",
                  "13897977 13 9367345929708698099",
                  "14251717 144 18410292514480510646",
                  "14252887 29 17274553095608889708",
                  "14350558 41 18409735058117276068",
                  "17834072 14 18339918234111036140",
                  "17834072 32 9942076059369164602",
                  "1798214 20 18342174462188913063",
                  "18186145 218 17095527300959858425",
                  "20201158 50 18334300876718277474",
                  "20279233 1 18410856598405460089",
                  "20369508 70 17988356065894077121",
                  "20645477 70 18261113001695796739",
                  "20671657 53 18272089387895894889",
                  "20742870 56 18261110781224338309",
                  "21501925 9 18273495688800234304",
                  "22485316 2 18342174483579333897",
                  "22959321 28 8574440802807440987",
                  "251288 83 16774075198133691040",
                  "4990 188 17676204689156630153",
                  "57005193 9 18412539929327804514",
                  "57483677 85 9727632821724143045",
                  "58051976 100 18337675329691508007",
                  "581208 293 18411140259910829968",
                  "59391676 29 18341896272920219054",
                  "93112 12 18334860575550474997",
                  "9882013 296 13254797953729436785"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 24583, 10, -2 },
                  { 871, 10, -2 },
                  { 204, 10, -2 },
                  { 91, 10, -2 },
                  { 634, 10, -2 },
                  { 7, 10, -1 },
                  { -2, 10, -2 },
                  { 33, 10, -1 },
                  { -131, 10, -2 },
                  { -194, 10, -2 },
                  { -3, 10, -2 },
                  { 8, 10, -2 },
                  { -17, 10, -2 },
                  { -11, 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 { 455738, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1541, 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 {
              11,
              4,
              163,
              62,
              164,
              110,
              126,
              145,
              71,
              106,
              21,
              39,
              184,
              90,
              185,
              137,
              194,
              109,
              70,
              159,
              18,
              28,
              31,
              171,
              94,
              33,
              97,
              101,
              77,
              141,
              73,
              34,
              37,
              157,
              193,
              75,
              45,
              186,
              114,
              199,
              196,
              108,
              158,
              148,
              56,
              52,
              14,
              180,
              174,
              72,
              22,
              133,
              76,
              176,
              7,
              203,
              69,
              118,
              134,
              130,
              136,
              67,
              63,
              13,
              80,
              191,
              140,
              29,
              46,
              195,
              151,
              162,
              105,
              86,
              167,
              147,
              26,
              206,
              93,
              24,
              192,
              111,
              19,
              207,
              5,
              44,
              204,
              64,
              132,
              68,
              98,
              112,
              2,
              153,
              65,
              119,
              36,
              181,
              175,
              123,
              59,
              35,
              41,
              15,
              152,
              172,
              205,
              84,
              102,
              61,
              50,
              214,
              189,
              170,
              1,
              138,
              100,
              210,
              30,
              125,
              143,
              85,
              211,
              8,
              117,
              43,
              212,
              208,
              122,
              154,
              200,
              213,
              135,
              12,
              20,
              160,
              53,
              139,
              146,
              82,
              74,
              128,
              103,
              88,
              165,
              187,
              127,
              173,
              95,
              209,
              178,
              78,
              42,
              179,
              161,
              25,
              113,
              142,
              166,
              3,
              144,
              169,
              89,
              47,
              38,
              150,
              120,
              9,
              155,
              66,
              6,
              92,
              168,
              57,
              107,
              121,
              182,
              183,
              27,
              99,
              54,
              79,
              81,
              116,
              51,
              60,
              198,
              156,
              124,
              202,
              87,
              83,
              197,
              16,
              55,
              48,
              188,
              32,
              131,
              149,
              129,
              190,
              177,
              115,
              104,
              58,
              23,
              201,
              96,
              40,
              91,
              17,
              10,
              49
            }
          }
        }
      }
    },
    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 -0.43",
          "10 0.54",
          "11 0.54",
          "12 0.28",
          "13 0.28",
          "2 -0.43",
          "24 0.4",
          "25 0.4",
          "3 -0.85",
          "4 -0.85",
          "8 0.06",
          "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 { 8, 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 {
          "3",
          "1 3 donor",
          "1 4 donor",
          "5 5 6 7 8 9 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 13,
      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 1
    }
  }
}