PC-Compounds ::= {
  {
    id {
      id cid 69993340
    },
    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,
        68,
        69
      },
      element {
        f,
        f,
        f,
        o,
        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,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35
      },
      aid2 {
        36,
        36,
        36,
        16,
        19,
        29,
        11,
        13,
        39,
        12,
        19,
        47,
        16,
        22,
        48,
        23,
        29,
        62,
        12,
        14,
        37,
        16,
        38,
        15,
        40,
        41,
        42,
        43,
        44,
        17,
        45,
        46,
        18,
        20,
        21,
        26,
        23,
        25,
        49,
        24,
        50,
        27,
        53,
        54,
        51,
        52,
        25,
        28,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        63,
        64,
        65,
        30,
        31,
        32,
        33,
        66,
        34,
        67,
        35,
        36,
        35,
        68,
        69
      },
      order {
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 7,
        top 12,
        bottom 14,
        below 37,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 8,
        top 11,
        bottom 16,
        below 38,
        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,
          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,
          68,
          69
        },
        conformers {
          {
            x {
              { 62869, 10, -4 },
              { 43668, 10, -4 },
              { 4557, 10, -3 },
              { -5059, 10, -3 },
              { -11945, 10, -4 },
              { 12348, 10, -4 },
              { -2948, 10, -3 },
              { -2752, 10, -3 },
              { -59676, 10, -4 },
              { 6996, 10, -4 },
              { -41355, 10, -4 },
              { -37756, 10, -4 },
              { -26366, 10, -4 },
              { -47137, 10, -4 },
              { -17525, 10, -4 },
              { -4989, 10, -3 },
              { -4561, 10, -4 },
              { 5834, 10, -4 },
              { -15374, 10, -4 },
              { -3048, 10, -4 },
              { 17743, 10, -4 },
              { -71938, 10, -4 },
              { -687, 10, -3 },
              { 19256, 10, -4 },
              { 8861, 10, -4 },
              { 4442, 10, -4 },
              { -82006, 10, -4 },
              { 31988, 10, -4 },
              { 15637, 10, -4 },
              { 29779, 10, -4 },
              { 32876, 10, -4 },
              { 39964, 10, -4 },
              { 46155, 10, -4 },
              { 53243, 10, -4 },
              { 5634, 10, -3 },
              { 49468, 10, -4 },
              { -49178, 10, -4 },
              { -34313, 10, -4 },
              { -31334, 10, -4 },
              { -21585, 10, -4 },
              { -35481, 10, -4 },
              { -49932, 10, -4 },
              { -56172, 10, -4 },
              { -39958, 10, -4 },
              { -15659, 10, -4 },
              { -2294, 10, -3 },
              { -29631, 10, -4 },
              { -5816, 10, -3 },
              { -11051, 10, -4 },
              { 25863, 10, -4 },
              { -9324, 10, -4 },
              { -8795, 10, -4 },
              { -69648, 10, -4 },
              { -75964, 10, -4 },
              { 9938, 10, -4 },
              { 14274, 10, -4 },
              { 23, 10, -4 },
              { -1389, 10, -4 },
              { -84324, 10, -4 },
              { -78197, 10, -4 },
              { -91314, 10, -4 },
              { 10504, 10, -4 },
              { 30313, 10, -4 },
              { 39764, 10, -4 },
              { 35841, 10, -4 },
              { 25154, 10, -4 },
              { 3776, 10, -3 },
              { 61172, 10, -4 },
              { 66745, 10, -4 }
            },
            y {
              { 10661, 10, -4 },
              { 1595, 10, -4 },
              { 23191, 10, -4 },
              { 24731, 10, -4 },
              { 15084, 10, -4 },
              { 8951, 10, -4 },
              { -17532, 10, -4 },
              { 11504, 10, -4 },
              { 10431, 10, -4 },
              { 20371, 10, -4 },
              { -8971, 10, -4 },
              { 5329, 10, -4 },
              { -20773, 10, -4 },
              { -9775, 10, -4 },
              { -33219, 10, -4 },
              { 14599, 10, -4 },
              { -31322, 10, -4 },
              { -23801, 10, -4 },
              { 15903, 10, -4 },
              { -37217, 10, -4 },
              { -22173, 10, -4 },
              { 17776, 10, -4 },
              { 22456, 10, -4 },
              { -28068, 10, -4 },
              { -35592, 10, -4 },
              { -17402, 10, -4 },
              { 14936, 10, -4 },
              { -26331, 10, -4 },
              { 13679, 10, -4 },
              { 12577, 10, -4 },
              { 12699, 10, -4 },
              { 11412, 10, -4 },
              { 11656, 10, -4 },
              { 10367, 10, -4 },
              { 10492, 10, -4 },
              { 11775, 10, -4 },
              { -13068, 10, -4 },
              { 5158, 10, -4 },
              { -26173, 10, -4 },
              { -12275, 10, -4 },
              { -23038, 10, -4 },
              { -20075, 10, -4 },
              { -3664, 10, -4 },
              { -6363, 10, -4 },
              { -35916, 10, -4 },
              { -41843, 10, -4 },
              { 13189, 10, -4 },
              { 2124, 10, -4 },
              { -431, 10, -2 },
              { -16351, 10, -4 },
              { 18607, 10, -4 },
              { 33227, 10, -4 },
              { 2848, 10, -3 },
              { 14799, 10, -4 },
              { -40215, 10, -4 },
              { -14656, 10, -4 },
              { -24117, 10, -4 },
              { -8184, 10, -4 },
              { 4244, 10, -4 },
              { 17968, 10, -4 },
              { 20378, 10, -4 },
              { 24592, 10, -4 },
              { -2003, 10, -3 },
              { -21639, 10, -4 },
              { -36047, 10, -4 },
              { 13266, 10, -4 },
              { 1133, 10, -3 },
              { 9462, 10, -4 },
              { 9666, 10, -4 }
            },
            z {
              { -21571, 10, -4 },
              { -26251, 10, -4 },
              { -25638, 10, -4 },
              { 5105, 10, -4 },
              { -10646, 10, -4 },
              { 28308, 10, -4 },
              { 194, 10, -3 },
              { 6237, 10, -4 },
              { -10735, 10, -4 },
              { 8833, 10, -4 },
              { 2681, 10, -4 },
              { -1822, 10, -4 },
              { -1188, 10, -3 },
              { 16827, 10, -4 },
              { -1273, 10, -3 },
              { -1822, 10, -4 },
              { -5266, 10, -4 },
              { -10738, 10, -4 },
              { 1122, 10, -4 },
              { 7286, 10, -4 },
              { -3659, 10, -4 },
              { -1279, 10, -3 },
              { 11795, 10, -4 },
              { 8894, 10, -4 },
              { 14364, 10, -4 },
              { -24163, 10, -4 },
              { -1836, 10, -4 },
              { 16462, 10, -4 },
              { 17461, 10, -4 },
              { 1305, 10, -3 },
              { -55, 10, -3 },
              { 22511, 10, -4 },
              { -469, 10, -3 },
              { 18371, 10, -4 },
              { 4771, 10, -4 },
              { -19231, 10, -4 },
              { -3837, 10, -4 },
              { -12238, 10, -4 },
              { 704, 10, -3 },
              { -16789, 10, -4 },
              { -17559, 10, -4 },
              { 19331, 10, -4 },
              { 17766, 10, -4 },
              { 24365, 10, -4 },
              { -23181, 10, -4 },
              { -8597, 10, -4 },
              { 1603, 10, -3 },
              { -16371, 10, -4 },
              { 11695, 10, -4 },
              { -7937, 10, -4 },
              { 21737, 10, -4 },
              { 11606, 10, -4 },
              { -13126, 10, -4 },
              { -22522, 10, -4 },
              { 24141, 10, -4 },
              { -28177, 10, -4 },
              { -31569, 10, -4 },
              { -23507, 10, -4 },
              { -1332, 10, -4 },
              { 7971, 10, -4 },
              { -3704, 10, -4 },
              { 303, 10, -4 },
              { 25254, 10, -4 },
              { 10343, 10, -4 },
              { 19731, 10, -4 },
              { -8174, 10, -4 },
              { 33153, 10, -4 },
              { 25738, 10, -4 },
              { 1757, 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 "042C037C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 689417, 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 { 50748, 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 {
                  "12156800 1 17102331164754204514",
                  "12788726 201 17832147491274037910",
                  "13165053 68 15503801796104375113",
                  "13383668 262 13036890129113394957",
                  "13402501 40 17774453779733941084",
                  "13617811 41 18409164398956840149",
                  "14114211 68 18336840709887142694",
                  "14251757 17 17489596709709682946",
                  "14840074 17 17530966920651032060",
                  "15790856 291 18054221304533543735",
                  "20764821 26 18267843052308846187",
                  "27425 322 17094961043981768601",
                  "3052486 1 18337948021565456784",
                  "3298306 158 18411978074754372753",
                  "338550 245 18335132099362144306",
                  "508706 21 18129098007745512303",
                  "513532 50 16414897708760052634",
                  "5265222 85 18265054815670588085",
                  "57359948 33 17896872150594239381"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 68151, 10, -2 },
                  { 1523, 10, -2 },
                  { 441, 10, -2 },
                  { 239, 10, -2 },
                  { 1674, 10, -2 },
                  { 428, 10, -2 },
                  { -62, 10, -2 },
                  { -1399, 10, -2 },
                  { -392, 10, -2 },
                  { 25, 10, -2 },
                  { 38, 10, -2 },
                  { -35, 10, -1 },
                  { -31, 10, -2 },
                  { -55, 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 { 1413313, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3895, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 16, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              116,
              78,
              39,
              169,
              128,
              43,
              135,
              25,
              144,
              92,
              10,
              36,
              118,
              125,
              27,
              153,
              51,
              158,
              54,
              8,
              127,
              75,
              3,
              22,
              164,
              115,
              16,
              46,
              37,
              129,
              18,
              83,
              59,
              106,
              60,
              84,
              40,
              31,
              93,
              168,
              67,
              90,
              146,
              32,
              57,
              12,
              47,
              20,
              134,
              58,
              157,
              103,
              154,
              55,
              165,
              163,
              170,
              61,
              44,
              68,
              161,
              87,
              38,
              105,
              122,
              160,
              121,
              34,
              94,
              111,
              108,
              100,
              23,
              152,
              89,
              159,
              162,
              112,
              114,
              137,
              79,
              141,
              13,
              101,
              28,
              45,
              19,
              155,
              82,
              139,
              120,
              62,
              69,
              99,
              53,
              77,
              142,
              113,
              133,
              63,
              130,
              104,
              56,
              138,
              140,
              132,
              14,
              117,
              50,
              52,
              15,
              148,
              73,
              30,
              143,
              124,
              171,
              41,
              7,
              5,
              71,
              119,
              123,
              126,
              109,
              24,
              97,
              149,
              21,
              91,
              147,
              48,
              80,
              11,
              35,
              17,
              70,
              4,
              95,
              72,
              81,
              151,
              110,
              86,
              65,
              33,
              150,
              145,
              98,
              26,
              167,
              29,
              64,
              131,
              85,
              6,
              66,
              88,
              102,
              2,
              49,
              42,
              107,
              96,
              166,
              74,
              76,
              9,
              156,
              136
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "45",
          "1 -0.34",
          "10 -0.73",
          "11 0.27",
          "12 0.36",
          "13 0.27",
          "15 0.14",
          "16 0.57",
          "17 -0.14",
          "18 -0.14",
          "19 0.57",
          "2 -0.34",
          "20 -0.15",
          "21 -0.15",
          "22 0.3",
          "23 0.36",
          "24 -0.14",
          "25 -0.15",
          "26 0.14",
          "28 0.14",
          "29 0.54",
          "3 -0.34",
          "30 0.09",
          "31 -0.15",
          "32 -0.15",
          "33 -0.14",
          "34 -0.15",
          "35 -0.15",
          "36 1.16",
          "39 0.36",
          "4 -0.57",
          "47 0.37",
          "48 0.37",
          "49 0.15",
          "5 -0.57",
          "50 0.15",
          "55 0.15",
          "6 -0.57",
          "62 0.37",
          "66 0.15",
          "67 0.15",
          "68 0.15",
          "69 0.15",
          "7 -0.9",
          "8 -0.73",
          "9 -0.73"
        }
      },
      {
        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 { 15, 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 {
          "10",
          "1 10 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 cation",
          "1 7 donor",
          "1 8 donor",
          "1 9 donor",
          "6 17 18 20 21 24 25 rings",
          "6 30 31 32 33 34 35 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 8
    }
  }
}