PC-Compounds ::= {
  {
    id {
      id cid 66525754
    },
    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,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67
      },
      element {
        s,
        o,
        o,
        o,
        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,
        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,
        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,
        11,
        11,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        32,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        36,
        37,
        37,
        37,
        38,
        38,
        38
      },
      aid2 {
        12,
        13,
        22,
        29,
        21,
        37,
        31,
        8,
        10,
        41,
        12,
        14,
        30,
        31,
        57,
        9,
        39,
        40,
        15,
        20,
        16,
        17,
        12,
        18,
        19,
        14,
        23,
        26,
        21,
        42,
        18,
        43,
        19,
        44,
        45,
        46,
        25,
        47,
        22,
        25,
        24,
        48,
        27,
        28,
        49,
        27,
        50,
        51,
        52,
        53,
        54,
        31,
        55,
        56,
        33,
        34,
        35,
        36,
        38,
        35,
        58,
        36,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67
        },
        conformers {
          {
            x {
              { 7385, 10, -3 },
              { -48732, 10, -4 },
              { -34544, 10, -4 },
              { -71732, 10, -4 },
              { 13181, 10, -4 },
              { 77962, 10, -4 },
              { -74649, 10, -4 },
              { 7803, 10, -4 },
              { -7227, 10, -4 },
              { 27028, 10, -4 },
              { 54418, 10, -4 },
              { 68594, 10, -4 },
              { 90216, 10, -4 },
              { 90422, 10, -4 },
              { -14052, 10, -4 },
              { 3614, 10, -3 },
              { 3161, 10, -3 },
              { 49834, 10, -4 },
              { 45305, 10, -4 },
              { -14348, 10, -4 },
              { -27994, 10, -4 },
              { -35114, 10, -4 },
              { 102022, 10, -4 },
              { 114234, 10, -4 },
              { -28291, 10, -4 },
              { 102899, 10, -4 },
              { 114691, 10, -4 },
              { 126947, 10, -4 },
              { -54968, 10, -4 },
              { -87091, 10, -4 },
              { -68095, 10, -4 },
              { -111624, 10, -4 },
              { -92262, 10, -4 },
              { -94187, 10, -4 },
              { -104527, 10, -4 },
              { -106453, 10, -4 },
              { -26521, 10, -4 },
              { -124744, 10, -4 },
              { 11182, 10, -4 },
              { 11166, 10, -4 },
              { 6958, 10, -4 },
              { -7976, 10, -4 },
              { 33012, 10, -4 },
              { 24605, 10, -4 },
              { 56745, 10, -4 },
              { 48205, 10, -4 },
              { -9166, 10, -4 },
              { 101625, 10, -4 },
              { -33706, 10, -4 },
              { 10337, 10, -3 },
              { 124225, 10, -4 },
              { 130569, 10, -4 },
              { 125505, 10, -4 },
              { 134698, 10, -4 },
              { -56938, 10, -4 },
              { -48677, 10, -4 },
              { -70118, 10, -4 },
              { -86835, 10, -4 },
              { -90841, 10, -4 },
              { -108461, 10, -4 },
              { -111908, 10, -4 },
              { -33362, 10, -4 },
              { -20254, 10, -4 },
              { -2071, 10, -3 },
              { -125071, 10, -4 },
              { -126512, 10, -4 },
              { -132865, 10, -4 }
            },
            y {
              { -2, 10, 0 },
              { 18097, 10, -4 },
              { 20174, 10, -4 },
              { 11703, 10, -4 },
              { 6825, 10, -4 },
              { 5452, 10, -4 },
              { -7056, 10, -4 },
              { 19447, 10, -4 },
              { 19082, 10, -4 },
              { 4188, 10, -4 },
              { -1026, 10, -4 },
              { -3725, 10, -4 },
              { -14619, 10, -4 },
              { -642, 10, -4 },
              { 19801, 10, -4 },
              { 14122, 10, -4 },
              { -8354, 10, -4 },
              { 11513, 10, -4 },
              { -10959, 10, -4 },
              { 18033, 10, -4 },
              { 19466, 10, -4 },
              { 18414, 10, -4 },
              { -22218, 10, -4 },
              { -15459, 10, -4 },
              { 17698, 10, -4 },
              { 5937, 10, -4 },
              { -1565, 10, -4 },
              { -23279, 10, -4 },
              { 6514, 10, -4 },
              { -12301, 10, -4 },
              { 4166, 10, -4 },
              { -22633, 10, -4 },
              { -23751, 10, -4 },
              { -6018, 10, -4 },
              { -28917, 10, -4 },
              { -11185, 10, -4 },
              { 21233, 10, -4 },
              { -28158, 10, -4 },
              { 22053, 10, -4 },
              { 27488, 10, -4 },
              { -731, 10, -4 },
              { 20609, 10, -4 },
              { 24018, 10, -4 },
              { -16154, 10, -4 },
              { 19404, 10, -4 },
              { -20825, 10, -4 },
              { 17462, 10, -4 },
              { -3307, 10, -3 },
              { 16954, 10, -4 },
              { 16788, 10, -4 },
              { 3643, 10, -4 },
              { -24922, 10, -4 },
              { -33008, 10, -4 },
              { -18019, 10, -4 },
              { 82, 10, -2 },
              { -2386, 10, -4 },
              { -12207, 10, -4 },
              { -28741, 10, -4 },
              { 2872, 10, -4 },
              { -37832, 10, -4 },
              { -6197, 10, -4 },
              { 21683, 10, -4 },
              { 12363, 10, -4 },
              { 30518, 10, -4 },
              { -39037, 10, -4 },
              { -2608, 10, -3 },
              { -23721, 10, -4 }
            },
            z {
              { 105, 10, -4 },
              { 5131, 10, -4 },
              { -18682, 10, -4 },
              { -5481, 10, -4 },
              { 1749, 10, -4 },
              { -61, 10, -3 },
              { 8402, 10, -4 },
              { 579, 10, -3 },
              { 5583, 10, -4 },
              { 1304, 10, -4 },
              { 398, 10, -4 },
              { -66, 10, -4 },
              { -606, 10, -4 },
              { -923, 10, -4 },
              { -6561, 10, -4 },
              { 489, 10, -3 },
              { -2734, 10, -4 },
              { 4438, 10, -4 },
              { -3186, 10, -4 },
              { 17532, 10, -4 },
              { -6758, 10, -4 },
              { 5192, 10, -4 },
              { -861, 10, -4 },
              { -145, 10, -3 },
              { 17337, 10, -4 },
              { -1516, 10, -4 },
              { -1773, 10, -4 },
              { -1731, 10, -4 },
              { 10646, 10, -4 },
              { 4171, 10, -4 },
              { 3495, 10, -4 },
              { -4172, 10, -4 },
              { 10234, 10, -4 },
              { -6063, 10, -4 },
              { 6061, 10, -4 },
              { -10235, 10, -4 },
              { -30427, 10, -4 },
              { -8625, 10, -4 },
              { 15901, 10, -4 },
              { -884, 10, -4 },
              { -917, 10, -4 },
              { -15514, 10, -4 },
              { 8079, 10, -4 },
              { -561, 10, -3 },
              { 7307, 10, -4 },
              { -667, 10, -3 },
              { 27068, 10, -4 },
              { -586, 10, -4 },
              { 26728, 10, -4 },
              { -1769, 10, -4 },
              { -2211, 10, -4 },
              { 8466, 10, -4 },
              { -6553, 10, -4 },
              { -741, 10, -3 },
              { 21288, 10, -4 },
              { 9373, 10, -4 },
              { 15921, 10, -4 },
              { 18222, 10, -4 },
              { -11221, 10, -4 },
              { 10874, 10, -4 },
              { -18204, 10, -4 },
              { -38966, 10, -4 },
              { -31851, 10, -4 },
              { -30527, 10, -4 },
              { -7397, 10, -4 },
              { -19233, 10, -4 },
              { -2781, 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 "03F71A3A00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1328466, 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 { 60984, 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 {
                  "10162869 55 18113623387582520364",
                  "10533779 47 14404918976398183860",
                  "10674148 151 11096164136905934871",
                  "11061554 47 9799700290150932467",
                  "11410812 94 17095235883788154997",
                  "11411753 29 18343293769343238241",
                  "11463208 3 18342177769177152494",
                  "11607047 74 18191308393348070444",
                  "12013929 94 18413672404660577602",
                  "12498461 61 17561079238013591287",
                  "12522641 33 13551481333576324448",
                  "12539745 222 18273216379468684433",
                  "12559415 43 9583526383077989867",
                  "13008946 119 11600008752371933229",
                  "131240 88 11240000070598065767",
                  "13165054 146 12612755710176283689",
                  "14202775 3 18343025446209962990",
                  "14918687 75 18202282523892252134",
                  "15065858 18 18412256233726849792",
                  "15198563 99 16515675625412501749",
                  "15247644 1 18342176673939601079",
                  "15343295 29 8502382109025783474",
                  "15347590 135 15410907254076565835",
                  "15461852 350 17530686481320744748",
                  "15890870 6 18334857229803347291",
                  "20105231 36 18413389830562544610",
                  "20156587 128 15792001247737356273",
                  "2026 5 18411418406958318931",
                  "21026386 10 17897456215409553707",
                  "21057603 130 18410015425340870025",
                  "21102433 48 18337107870650927074",
                  "21360443 89 18343300361947932922",
                  "21792965 78 18199462342611801207",
                  "21792965 96 17530677690693906621",
                  "232437 2 18341896285899995120",
                  "23528940 14 18343864402876457298",
                  "23569917 315 17986962843898968606",
                  "23576562 1 15648187472873151895",
                  "24893992 56 18343299276924835920",
                  "2851757 41 18336550517055515331",
                  "3092352 35 18413110538553177846",
                  "335507 130 17060335194326386540",
                  "3986486 107 16732697256514733127",
                  "4173938 188 18413669115333009314",
                  "4339292 15 18187363229430039545",
                  "4760202 170 14057014849339211966",
                  "5028188 123 18260266318278304501",
                  "54039377 194 18341892991496841149",
                  "57591035 28 14201388405631360799",
                  "6691757 9 14764054641818501141"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 75332, 10, -2 },
                  { 5617, 10, -2 },
                  { 314, 10, -2 },
                  { 133, 10, -2 },
                  { 437, 10, -2 },
                  { 85, 10, -2 },
                  { 64, 10, -2 },
                  { 6087, 10, -2 },
                  { 537, 10, -2 },
                  { -519, 10, -2 },
                  { 12, 10, -2 },
                  { -278, 10, -2 },
                  { -91, 10, -2 },
                  { 56, 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 { 163481, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4124, 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 {
              2,
              16,
              61,
              53,
              96,
              79,
              63,
              99,
              45,
              98,
              26,
              92,
              35,
              11,
              29,
              65,
              103,
              88,
              32,
              81,
              64,
              59,
              87,
              93,
              24,
              39,
              62,
              102,
              91,
              83,
              94,
              75,
              82,
              86,
              20,
              31,
              41,
              25,
              73,
              67,
              97,
              111,
              23,
              68,
              27,
              30,
              5,
              110,
              78,
              13,
              48,
              85,
              47,
              52,
              108,
              106,
              95,
              21,
              100,
              104,
              6,
              101,
              9,
              69,
              46,
              7,
              37,
              76,
              70,
              84,
              55,
              66,
              18,
              14,
              36,
              56,
              34,
              3,
              4,
              72,
              109,
              28,
              90,
              44,
              80,
              57,
              58,
              77,
              105,
              107,
              38,
              22,
              43,
              51,
              60,
              49,
              15,
              33,
              74,
              17,
              10,
              89,
              40,
              12,
              71,
              19,
              8,
              54,
              1,
              50,
              42
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "54",
          "1 -0.08",
          "10 0.1",
          "11 0.05",
          "12 0.33",
          "13 0.04",
          "14 0.23",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.36",
          "20 -0.15",
          "21 0.08",
          "22 0.08",
          "23 -0.15",
          "24 -0.14",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.14",
          "29 0.34",
          "3 -0.36",
          "30 0.12",
          "31 0.57",
          "32 -0.14",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "37 0.28",
          "38 0.14",
          "4 -0.57",
          "41 0.4",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.87",
          "50 0.15",
          "51 0.15",
          "57 0.37",
          "58 0.15",
          "59 0.15",
          "6 -0.57",
          "60 0.15",
          "61 0.15",
          "7 -0.55",
          "8 0.51",
          "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 {
          "12",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 donor",
          "5 1 6 12 13 14 rings",
          "6 10 11 16 17 18 19 rings",
          "6 13 14 23 24 26 27 rings",
          "6 30 32 33 34 35 36 rings",
          "6 9 15 20 21 22 25 rings"
        }
      }
    },
    count {
      heavy-atom 38,
      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 9
    }
  }
}