PC-Compounds ::= {
  {
    id {
      id cid 60537107
    },
    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,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53
      },
      element {
        s,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        15,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        30
      },
      aid2 {
        19,
        30,
        16,
        17,
        8,
        12,
        33,
        16,
        18,
        41,
        17,
        20,
        42,
        31,
        9,
        10,
        13,
        15,
        11,
        32,
        14,
        17,
        16,
        34,
        35,
        14,
        36,
        37,
        38,
        39,
        40,
        19,
        21,
        22,
        25,
        26,
        23,
        43,
        24,
        44,
        24,
        45,
        46,
        27,
        47,
        28,
        48,
        29,
        49,
        29,
        50,
        51,
        31,
        52,
        53
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53
        },
        conformers {
          {
            x {
              { 30007, 10, -4 },
              { -11243, 10, -4 },
              { -20724, 10, -4 },
              { -31001, 10, -4 },
              { 4592, 10, -4 },
              { -5305, 10, -4 },
              { 28771, 10, -4 },
              { -34711, 10, -4 },
              { -48117, 10, -4 },
              { -24792, 10, -4 },
              { -28277, 10, -4 },
              { -18412, 10, -4 },
              { -51602, 10, -4 },
              { -41682, 10, -4 },
              { -58948, 10, -4 },
              { -8145, 10, -4 },
              { -1794, 10, -3 },
              { 1676, 10, -3 },
              { 28916, 10, -4 },
              { 6611, 10, -4 },
              { 16382, 10, -4 },
              { 40697, 10, -4 },
              { 28162, 10, -4 },
              { 40318, 10, -4 },
              { 6655, 10, -4 },
              { 18305, 10, -4 },
              { 18393, 10, -4 },
              { 3004, 10, -3 },
              { 30085, 10, -4 },
              { 27845, 10, -4 },
              { 28363, 10, -4 },
              { -14413, 10, -4 },
              { -38182, 10, -4 },
              { -19456, 10, -4 },
              { -15121, 10, -4 },
              { -61996, 10, -4 },
              { -4461, 10, -3 },
              { -68884, 10, -4 },
              { -57832, 10, -4 },
              { -58755, 10, -4 },
              { 5532, 10, -4 },
              { -4269, 10, -4 },
              { 7476, 10, -4 },
              { 5028, 10, -3 },
              { 27887, 10, -4 },
              { 49488, 10, -4 },
              { -1978, 10, -4 },
              { 18415, 10, -4 },
              { 18442, 10, -4 },
              { 39145, 10, -4 },
              { 39224, 10, -4 },
              { 18169, 10, -4 },
              { 35665, 10, -4 }
            },
            y {
              { 16404, 10, -4 },
              { 32658, 10, -4 },
              { -35407, 10, -4 },
              { 22868, 10, -4 },
              { 25247, 10, -4 },
              { -19129, 10, -4 },
              { -14446, 10, -4 },
              { 9514, 10, -4 },
              { 6028, 10, -4 },
              { -238, 10, -4 },
              { -13477, 10, -4 },
              { 2639, 10, -3 },
              { -7211, 10, -4 },
              { -16963, 10, -4 },
              { 16267, 10, -4 },
              { 28584, 10, -4 },
              { -23649, 10, -4 },
              { 25916, 10, -4 },
              { 22255, 10, -4 },
              { -26602, 10, -4 },
              { 30398, 10, -4 },
              { 23079, 10, -4 },
              { 3122, 10, -3 },
              { 27562, 10, -4 },
              { -40324, 10, -4 },
              { -20233, 10, -4 },
              { -47677, 10, -4 },
              { -27586, 10, -4 },
              { -41309, 10, -4 },
              { -1462, 10, -4 },
              { -8677, 10, -4 },
              { 2399, 10, -4 },
              { 29999, 10, -4 },
              { 35991, 10, -4 },
              { 19162, 10, -4 },
              { -10098, 10, -4 },
              { -27209, 10, -4 },
              { 11808, 10, -4 },
              { 2385, 10, -3 },
              { 21091, 10, -4 },
              { 2197, 10, -3 },
              { -9346, 10, -4 },
              { 33438, 10, -4 },
              { 20268, 10, -4 },
              { 34707, 10, -4 },
              { 282, 10, -2 },
              { -45957, 10, -4 },
              { -9543, 10, -4 },
              { -58364, 10, -4 },
              { -22621, 10, -4 },
              { -47033, 10, -4 },
              { -3216, 10, -4 },
              { -5177, 10, -4 }
            },
            z {
              { 20268, 10, -4 },
              { -1088, 10, -3 },
              { 797, 10, -4 },
              { 5436, 10, -4 },
              { 48, 10, -2 },
              { -6126, 10, -4 },
              { 4083, 10, -3 },
              { 2721, 10, -4 },
              { 1078, 10, -4 },
              { 1689, 10, -4 },
              { -989, 10, -4 },
              { 11214, 10, -4 },
              { -1599, 10, -4 },
              { -2633, 10, -4 },
              { 2127, 10, -4 },
              { 271, 10, -4 },
              { -2067, 10, -4 },
              { -2398, 10, -4 },
              { 3381, 10, -4 },
              { -781, 10, -3 },
              { -15602, 10, -4 },
              { -4044, 10, -4 },
              { -23027, 10, -4 },
              { -17247, 10, -4 },
              { -5309, 10, -4 },
              { -11966, 10, -4 },
              { -6967, 10, -4 },
              { -13626, 10, -4 },
              { -11127, 10, -4 },
              { 18037, 10, -4 },
              { 30768, 10, -4 },
              { 3334, 10, -4 },
              { 4982, 10, -4 },
              { 16413, 10, -4 },
              { 18764, 10, -4 },
              { -2922, 10, -4 },
              { -4777, 10, -4 },
              { 929, 10, -4 },
              { -5693, 10, -4 },
              { 11956, 10, -4 },
              { 14387, 10, -4 },
              { -8673, 10, -4 },
              { -20888, 10, -4 },
              { 256, 10, -4 },
              { -33311, 10, -4 },
              { -23031, 10, -4 },
              { -2066, 10, -4 },
              { -13945, 10, -4 },
              { -5022, 10, -4 },
              { -16852, 10, -4 },
              { -12416, 10, -4 },
              { 13237, 10, -4 },
              { 11341, 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 "039BB91300000004"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1041292, 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 { 50747, 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 {
                  "10032420 55 16107522288500872446",
                  "10483366 6 18338538378064098670",
                  "1100329 8 17837224679531474581",
                  "11513181 2 18131355206639037967",
                  "12788726 201 16821087291812174766",
                  "14040221 299 17987496248212607344",
                  "14251757 5 17546466921031244644",
                  "14279260 333 17680142178362806616",
                  "15297060 5 18129389348515186384",
                  "15403338 16 17460844428792861155",
                  "15781502 409 17824004387409502419",
                  "15927050 60 18270411611057497199",
                  "16719943 64 18196097874534687100",
                  "17093844 170 18270690877967402076",
                  "17974551 9 16553382087495328912",
                  "20764821 26 18412545435275411895",
                  "21344244 246 18412537735538292863",
                  "23559900 14 18271524183153266775",
                  "3298306 158 18271530917793511869",
                  "469060 322 16610863387190226776",
                  "474144 1 18042669783952833528",
                  "50150288 127 15005048095564092142",
                  "5265222 85 17978246163914806229",
                  "6287921 2 18342177704947133393",
                  "9981440 41 18265343991391577387"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 61015, 10, -2 },
                  { 937, 10, -2 },
                  { 674, 10, -2 },
                  { 23, 10, -1 },
                  { 1111, 10, -2 },
                  { 513, 10, -2 },
                  { 25, 10, -1 },
                  { -356, 10, -2 },
                  { 27, 10, -2 },
                  { -503, 10, -2 },
                  { -307, 10, -2 },
                  { -425, 10, -2 },
                  { -1, 10, -1 },
                  { -12, 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 { 1289052, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3404, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              4,
              232,
              76,
              36,
              141,
              196,
              194,
              164,
              235,
              240,
              41,
              173,
              221,
              66,
              241,
              122,
              1,
              107,
              223,
              28,
              234,
              61,
              203,
              187,
              245,
              119,
              179,
              29,
              198,
              112,
              102,
              205,
              126,
              201,
              47,
              19,
              62,
              135,
              229,
              190,
              73,
              224,
              67,
              177,
              210,
              239,
              81,
              86,
              157,
              63,
              84,
              171,
              211,
              30,
              145,
              218,
              155,
              9,
              65,
              33,
              16,
              184,
              193,
              227,
              207,
              99,
              131,
              183,
              195,
              44,
              72,
              204,
              231,
              134,
              132,
              150,
              100,
              166,
              93,
              79,
              121,
              174,
              70,
              230,
              238,
              180,
              123,
              216,
              242,
              103,
              217,
              25,
              22,
              178,
              75,
              137,
              23,
              34,
              197,
              209,
              170,
              185,
              243,
              90,
              144,
              37,
              186,
              6,
              91,
              189,
              181,
              188,
              68,
              5,
              105,
              92,
              27,
              77,
              109,
              71,
              161,
              128,
              176,
              233,
              51,
              49,
              206,
              20,
              97,
              59,
              172,
              35,
              3,
              159,
              104,
              60,
              202,
              57,
              192,
              138,
              200,
              46,
              94,
              12,
              225,
              213,
              15,
              98,
              228,
              69,
              136,
              215,
              146,
              149,
              95,
              219,
              115,
              56,
              244,
              208,
              88,
              154,
              237,
              54,
              58,
              17,
              120,
              167,
              45,
              175,
              114,
              199,
              222,
              82,
              14,
              148,
              129,
              101,
              163,
              87,
              236,
              80,
              110,
              140,
              156,
              191,
              246,
              158,
              40,
              133,
              214,
              10,
              85,
              31,
              162,
              212,
              64,
              108,
              124,
              32,
              151,
              182,
              83,
              53,
              147,
              18,
              130,
              43,
              139,
              55,
              52,
              125,
              118,
              38,
              160,
              24,
              21,
              48,
              143,
              127,
              42,
              111,
              96,
              89,
              11,
              78,
              168,
              39,
              165,
              226,
              116,
              2,
              152,
              169,
              117,
              106,
              153,
              8,
              113,
              220,
              7,
              74,
              26,
              13,
              142,
              50
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "46",
          "1 -0.33",
          "10 -0.15",
          "11 0.09",
          "12 0.43",
          "13 -0.15",
          "14 -0.15",
          "15 0.14",
          "16 0.57",
          "17 0.54",
          "18 0.12",
          "19 0.1",
          "2 -0.57",
          "20 0.12",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 0.43",
          "31 0.36",
          "32 0.15",
          "33 0.4",
          "36 0.15",
          "37 0.15",
          "4 -0.87",
          "41 0.37",
          "42 0.37",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.55",
          "50 0.15",
          "51 0.15",
          "6 -0.55",
          "7 -0.56",
          "8 0.1",
          "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 { 1, 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 cation",
          "1 4 donor",
          "1 5 donor",
          "1 6 donor",
          "1 7 acceptor",
          "6 18 19 21 22 23 24 rings",
          "6 20 25 26 27 28 29 rings",
          "6 8 9 10 11 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      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 20
    }
  }
}