PC-Compounds ::= {
  {
    id {
      id cid 69936410
    },
    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,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14
      },
      aid2 {
        2,
        3,
        7,
        6,
        5,
        6,
        15,
        16,
        8,
        17,
        18,
        19,
        20,
        9,
        10,
        21,
        22,
        23,
        11,
        12,
        13,
        24,
        14,
        25,
        26,
        27,
        28,
        14,
        29,
        30
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 1,
        above 2,
        top 3,
        bottom 7,
        below -1,
        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,
          27,
          28,
          29,
          30
        },
        conformers {
          {
            x {
              { -959, 10, -4 },
              { 9674, 10, -4 },
              { -2054, 10, -4 },
              { 31918, 10, -4 },
              { 46486, 10, -4 },
              { 23075, 10, -4 },
              { -14993, 10, -4 },
              { 55207, 10, -4 },
              { -17041, 10, -4 },
              { -23881, 10, -4 },
              { -27979, 10, -4 },
              { -7766, 10, -4 },
              { -3482, 10, -3 },
              { -36869, 10, -4 },
              { 31091, 10, -4 },
              { 28145, 10, -4 },
              { 47217, 10, -4 },
              { 50301, 10, -4 },
              { 26486, 10, -4 },
              { 23622, 10, -4 },
              { 54948, 10, -4 },
              { 65599, 10, -4 },
              { 51854, 10, -4 },
              { -22583, 10, -4 },
              { -29727, 10, -4 },
              { 1846, 10, -4 },
              { -6171, 10, -4 },
              { -11846, 10, -4 },
              { -41742, 10, -4 },
              { -45384, 10, -4 }
            },
            y {
              { 13299, 10, -4 },
              { 5, 10, -1 },
              { 27049, 10, -4 },
              { -2586, 10, -4 },
              { -2466, 10, -4 },
              { 5644, 10, -4 },
              { 3924, 10, -4 },
              { -11047, 10, -4 },
              { -9415, 10, -4 },
              { 10293, 10, -4 },
              { -16384, 10, -4 },
              { -16622, 10, -4 },
              { 3325, 10, -4 },
              { -10014, 10, -4 },
              { 1288, 10, -4 },
              { -12884, 10, -4 },
              { -62, 10, -2 },
              { 781, 10, -3 },
              { 16072, 10, -4 },
              { 164, 10, -3 },
              { -7405, 10, -4 },
              { -10805, 10, -4 },
              { -21467, 10, -4 },
              { 20665, 10, -4 },
              { -26785, 10, -4 },
              { -18529, 10, -4 },
              { -10951, 10, -4 },
              { -26337, 10, -4 },
              { 828, 10, -3 },
              { -1544, 10, -3 }
            },
            z {
              { 8727, 10, -4 },
              { -126, 10, -4 },
              { 2825, 10, -4 },
              { -4706, 10, -4 },
              { -164, 10, -4 },
              { 4553, 10, -4 },
              { 2302, 10, -4 },
              { -9187, 10, -4 },
              { 5827, 10, -4 },
              { -6358, 10, -4 },
              { 694, 10, -4 },
              { 1507, 10, -3 },
              { -11491, 10, -4 },
              { -7965, 10, -4 },
              { -14938, 10, -4 },
              { -5089, 10, -4 },
              { 10117, 10, -4 },
              { -163, 10, -4 },
              { 4649, 10, -4 },
              { 14753, 10, -4 },
              { -19507, 10, -4 },
              { -5759, 10, -4 },
              { -9132, 10, -4 },
              { -9313, 10, -4 },
              { 3317, 10, -4 },
              { 10199, 10, -4 },
              { 24298, 10, -4 },
              { 18088, 10, -4 },
              { -18236, 10, -4 },
              { -11966, 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 "042B251A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 238193, 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 { 10148, 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 {
                  "10465860 71 18187078485788382116",
                  "10726558 24 17821721698517766043",
                  "11127187 94 18335704961519809751",
                  "11315181 36 18411704271195751608",
                  "11458722 379 18334294245246892658",
                  "12186901 62 16878219848900915195",
                  "12251169 10 11095883795605320283",
                  "12363563 72 18202292407097225588",
                  "13897977 58 10951758712236167938",
                  "16945 1 18117249611137514289",
                  "17834072 14 18411974797852756912",
                  "17870717 6 18409456860206030374",
                  "18186145 218 18114733910609897749",
                  "187816 3 18334856099814555957",
                  "200 152 17561361781566323734",
                  "20201158 50 18412261752711838886",
                  "20325693 3 17603871104446177719",
                  "20374829 77 18342451539156035766",
                  "20645476 183 16950279632802673091",
                  "20671657 53 18272093837371295616",
                  "20871999 31 18260265248176800388",
                  "21119208 17 17167860868147667238",
                  "21637258 2 16702007717307979479",
                  "21650355 55 12823289130898986919",
                  "22713019 99 18340477958929250495",
                  "22802520 49 17972878348210384569",
                  "23402539 116 18410009897438079836",
                  "23403322 49 18343021081947728998",
                  "23500284 214 11458429033371064484",
                  "23526113 38 18267859678042665081",
                  "23559900 14 18410004460363105912",
                  "2748010 2 17610042831275524899",
                  "3286 77 16630240385617746954",
                  "90316 7 13470424278474883459",
                  "9709674 26 18191583275153082442"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 28022, 10, -2 },
                  { 893, 10, -2 },
                  { 192, 10, -2 },
                  { 114, 10, -2 },
                  { 1345, 10, -2 },
                  { 61, 10, -2 },
                  { 1, 10, -1 },
                  { -383, 10, -2 },
                  { -412, 10, -2 },
                  { -8, 10, -1 },
                  { 41, 10, -2 },
                  { -33, 10, -2 },
                  { -23, 10, -2 },
                  { 69, 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 { 545539, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1698, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              177,
              26,
              136,
              134,
              19,
              119,
              211,
              20,
              158,
              76,
              59,
              74,
              143,
              128,
              112,
              239,
              209,
              101,
              156,
              104,
              117,
              123,
              159,
              17,
              81,
              30,
              50,
              224,
              167,
              175,
              178,
              198,
              29,
              195,
              235,
              9,
              45,
              98,
              138,
              125,
              23,
              55,
              181,
              233,
              48,
              191,
              18,
              42,
              210,
              204,
              69,
              27,
              236,
              173,
              206,
              142,
              180,
              176,
              61,
              217,
              46,
              135,
              40,
              71,
              124,
              228,
              203,
              216,
              241,
              222,
              219,
              77,
              80,
              114,
              199,
              44,
              196,
              94,
              152,
              140,
              116,
              97,
              120,
              34,
              144,
              126,
              24,
              141,
              194,
              208,
              33,
              187,
              4,
              72,
              89,
              105,
              100,
              205,
              90,
              220,
              188,
              36,
              107,
              147,
              151,
              83,
              172,
              12,
              174,
              37,
              38,
              52,
              63,
              35,
              73,
              132,
              10,
              161,
              68,
              190,
              182,
              185,
              79,
              93,
              221,
              186,
              39,
              6,
              66,
              78,
              150,
              82,
              207,
              62,
              96,
              121,
              232,
              85,
              56,
              131,
              95,
              43,
              31,
              106,
              129,
              202,
              87,
              54,
              11,
              214,
              5,
              237,
              137,
              108,
              215,
              154,
              162,
              110,
              227,
              7,
              192,
              169,
              225,
              183,
              65,
              130,
              113,
              86,
              238,
              91,
              122,
              200,
              153,
              164,
              14,
              47,
              231,
              166,
              229,
              115,
              75,
              165,
              230,
              226,
              60,
              193,
              223,
              28,
              118,
              70,
              111,
              92,
              149,
              13,
              109,
              157,
              139,
              146,
              32,
              212,
              51,
              53,
              171,
              67,
              8,
              201,
              2,
              21,
              160,
              213,
              218,
              179,
              88,
              127,
              64,
              3,
              145,
              22,
              41,
              170,
              102,
              99,
              155,
              184,
              103,
              148,
              189,
              25,
              234,
              84,
              15,
              163,
              57,
              133,
              16,
              240,
              168,
              197,
              58,
              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 {
          "15",
          "1 0.49",
          "10 -0.15",
          "11 -0.15",
          "12 0.14",
          "13 -0.15",
          "14 -0.15",
          "2 -0.33",
          "24 0.15",
          "25 0.15",
          "29 0.15",
          "3 -0.5",
          "30 0.15",
          "6 0.28",
          "7 0.06",
          "9 -0.14"
        }
      },
      {
        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 {
          "2",
          "1 8 hydrophobe",
          "6 7 9 10 11 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 14,
      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
    }
  }
}