PC-Compounds ::= {
  {
    id {
      id cid 44201905
    },
    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
      },
      element {
        f,
        o,
        o,
        o,
        o,
        o,
        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,
        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,
        2,
        3,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        32,
        32,
        34,
        35,
        35
      },
      aid2 {
        33,
        14,
        18,
        17,
        18,
        23,
        35,
        66,
        16,
        17,
        51,
        23,
        30,
        56,
        11,
        13,
        18,
        36,
        12,
        15,
        17,
        37,
        19,
        38,
        39,
        20,
        40,
        41,
        21,
        42,
        43,
        16,
        22,
        44,
        23,
        45,
        46,
        47,
        48,
        20,
        49,
        50,
        24,
        25,
        26,
        27,
        28,
        52,
        29,
        53,
        31,
        54,
        32,
        55,
        33,
        59,
        33,
        60,
        35,
        57,
        58,
        34,
        61,
        34,
        62,
        63,
        64,
        65
      },
      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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 11,
        top 13,
        bottom 18,
        below 36,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 12,
        top 17,
        bottom 15,
        below 37,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 2,
        top 16,
        bottom 22,
        below 44,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 19,
        ltop 11,
        lbottom 49,
        right 20,
        rtop 12,
        rbottom 50,
        parity same,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { -73447, 10, -4 },
              { -12581, 10, -4 },
              { 20376, 10, -4 },
              { -301, 10, -3 },
              { 59205, 10, -4 },
              { 84543, 10, -4 },
              { 12052, 10, -4 },
              { 68623, 10, -4 },
              { -10725, 10, -4 },
              { 33181, 10, -4 },
              { 2677, 10, -4 },
              { 2933, 10, -3 },
              { -19309, 10, -4 },
              { -10161, 10, -4 },
              { 44924, 10, -4 },
              { -313, 10, -4 },
              { 2136, 10, -3 },
              { -8273, 10, -4 },
              { 9892, 10, -4 },
              { 21215, 10, -4 },
              { -33756, 10, -4 },
              { -23358, 10, -4 },
              { 58128, 10, -4 },
              { -38531, 10, -4 },
              { -4239, 10, -3 },
              { -25276, 10, -4 },
              { -33599, 10, -4 },
              { -5194, 10, -3 },
              { -55799, 10, -4 },
              { 82377, 10, -4 },
              { -37434, 10, -4 },
              { -45756, 10, -4 },
              { -60573, 10, -4 },
              { -47674, 10, -4 },
              { 8602, 10, -3 },
              { -16084, 10, -4 },
              { 36151, 10, -4 },
              { 906, 10, -4 },
              { 8962, 10, -4 },
              { 24037, 10, -4 },
              { 3836, 10, -3 },
              { -15695, 10, -4 },
              { -18669, 10, -4 },
              { -5944, 10, -4 },
              { 43416, 10, -4 },
              { 4582, 10, -3 },
              { -4644, 10, -4 },
              { 2223, 10, -4 },
              { 5423, 10, -4 },
              { 25094, 10, -4 },
              { 13956, 10, -4 },
              { -31938, 10, -4 },
              { -38788, 10, -4 },
              { -17367, 10, -4 },
              { -32338, 10, -4 },
              { 66666, 10, -4 },
              { 88517, 10, -4 },
              { 84, 10, -1 },
              { -55658, 10, -4 },
              { -62522, 10, -4 },
              { -38925, 10, -4 },
              { -53724, 10, -4 },
              { -57139, 10, -4 },
              { 96423, 10, -4 },
              { 79522, 10, -4 },
              { 87001, 10, -4 }
            },
            y {
              { -13689, 10, -4 },
              { 302, 10, -3 },
              { 19011, 10, -4 },
              { -5961, 10, -4 },
              { -1476, 10, -4 },
              { -1292, 10, -3 },
              { 15729, 10, -4 },
              { 5623, 10, -4 },
              { -20491, 10, -4 },
              { 5283, 10, -4 },
              { -27324, 10, -4 },
              { -9683, 10, -4 },
              { -29134, 10, -4 },
              { 16597, 10, -4 },
              { 753, 10, -3 },
              { 23245, 10, -4 },
              { 14107, 10, -4 },
              { -7138, 10, -4 },
              { -20825, 10, -4 },
              { -13633, 10, -4 },
              { -25013, 10, -4 },
              { 24007, 10, -4 },
              { 3332, 10, -4 },
              { -15356, 10, -4 },
              { -30849, 10, -4 },
              { 34368, 10, -4 },
              { 20475, 10, -4 },
              { -11535, 10, -4 },
              { -27028, 10, -4 },
              { 2536, 10, -4 },
              { 41196, 10, -4 },
              { 27303, 10, -4 },
              { -17372, 10, -4 },
              { 37664, 10, -4 },
              { -11602, 10, -4 },
              { -18792, 10, -4 },
              { 8467, 10, -4 },
              { -37767, 10, -4 },
              { -27724, 10, -4 },
              { -12064, 10, -4 },
              { -15899, 10, -4 },
              { -28858, 10, -4 },
              { -3968, 10, -3 },
              { 16593, 10, -4 },
              { 2117, 10, -4 },
              { 18192, 10, -4 },
              { 23948, 10, -4 },
              { 33364, 10, -4 },
              { -22511, 10, -4 },
              { -10178, 10, -4 },
              { 11763, 10, -4 },
              { -10745, 10, -4 },
              { -38365, 10, -4 },
              { 37224, 10, -4 },
              { 12525, 10, -4 },
              { 9555, 10, -4 },
              { 98, 10, -2 },
              { 387, 10, -3 },
              { -401, 10, -3 },
              { -31562, 10, -4 },
              { 49267, 10, -4 },
              { 24568, 10, -4 },
              { 42983, 10, -4 },
              { -13764, 10, -4 },
              { -18951, 10, -4 },
              { -22047, 10, -4 }
            },
            z {
              { 3726, 10, -4 },
              { -5056, 10, -4 },
              { 9487, 10, -4 },
              { 13968, 10, -4 },
              { -13679, 10, -4 },
              { 21404, 10, -4 },
              { -11877, 10, -4 },
              { 6346, 10, -4 },
              { -3818, 10, -4 },
              { -592, 10, -3 },
              { -6933, 10, -4 },
              { -6038, 10, -4 },
              { 5399, 10, -4 },
              { -676, 10, -4 },
              { 3649, 10, -4 },
              { -10397, 10, -4 },
              { -1744, 10, -4 },
              { 2973, 10, -4 },
              { -1841, 10, -3 },
              { -18072, 10, -4 },
              { 4953, 10, -4 },
              { -296, 10, -4 },
              { -243, 10, -3 },
              { 13814, 10, -4 },
              { -4318, 10, -4 },
              { 8844, 10, -4 },
              { -9083, 10, -4 },
              { 13404, 10, -4 },
              { -473, 10, -3 },
              { 3175, 10, -4 },
              { 9198, 10, -4 },
              { -873, 10, -3 },
              { 4131, 10, -4 },
              { 411, 10, -4 },
              { 7325, 10, -4 },
              { -13261, 10, -4 },
              { -16009, 10, -4 },
              { -9809, 10, -4 },
              { 203, 10, -3 },
              { 3249, 10, -4 },
              { -6175, 10, -4 },
              { 15763, 10, -4 },
              { 2402, 10, -4 },
              { 9442, 10, -4 },
              { 1307, 10, -3 },
              { 6115, 10, -4 },
              { -20442, 10, -4 },
              { -7042, 10, -4 },
              { -28199, 10, -4 },
              { -27646, 10, -4 },
              { -21025, 10, -4 },
              { 21117, 10, -4 },
              { -11292, 10, -4 },
              { 15728, 10, -4 },
              { -1638, 10, -3 },
              { 15507, 10, -4 },
              { 8601, 10, -4 },
              { -7569, 10, -4 },
              { 20295, 10, -4 },
              { -11953, 10, -4 },
              { 16312, 10, -4 },
              { -15584, 10, -4 },
              { 683, 10, -4 },
              { 4709, 10, -4 },
              { 2463, 10, -4 },
              { 23685, 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 "02A277B100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 678378, 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 { 45675, 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 {
                  "10290309 65 18130798811091105334",
                  "1100329 8 17760653568886883999",
                  "11135609 187 18119805804143453765",
                  "12107698 1 18335421322196067072",
                  "12498461 61 18262230033466143962",
                  "12788726 201 18191886701976863285",
                  "12838863 1 18339356491766761359",
                  "12977781 61 17773335459911769639",
                  "13811026 1 18339641149013103470",
                  "14028597 1 17894344488851092187",
                  "14068700 675 18264209278158771365",
                  "14725015 67 18337951307131204579",
                  "14747282 305 17241598417527799138",
                  "15021287 119 16805332080223192620",
                  "15276724 80 18192432085430154740",
                  "15781502 593 18340759374029919656",
                  "16090146 7 16732991954599113674",
                  "18608769 82 18343021103322273565",
                  "20642791 13 18410865343148733527",
                  "20775438 99 17983566417513862559",
                  "21033648 144 18190454952869101517",
                  "22182313 1 18130245773684111774",
                  "4073 2 18341897338404664908",
                  "5080951 261 18262498339534782060",
                  "653340 110 18341058432570558161",
                  "7226269 152 18187930642081867391"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 6737, 10, -1 },
                  { 1903, 10, -2 },
                  { 481, 10, -2 },
                  { 14, 10, -1 },
                  { 3947, 10, -2 },
                  { 257, 10, -2 },
                  { 0, 10, 0 },
                  { -493, 10, -2 },
                  { 711, 10, -2 },
                  { -1003, 10, -2 },
                  { 8, 10, -2 },
                  { 89, 10, -2 },
                  { -35, 10, -2 },
                  { 2, 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 { 1408608, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 378, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              178,
              95,
              126,
              132,
              157,
              79,
              100,
              167,
              81,
              42,
              144,
              67,
              134,
              161,
              85,
              147,
              62,
              128,
              135,
              184,
              11,
              36,
              20,
              123,
              86,
              131,
              111,
              113,
              45,
              13,
              56,
              77,
              89,
              57,
              37,
              74,
              22,
              104,
              120,
              171,
              165,
              46,
              70,
              60,
              180,
              175,
              73,
              69,
              29,
              21,
              138,
              121,
              149,
              163,
              145,
              52,
              193,
              14,
              139,
              142,
              17,
              38,
              78,
              153,
              169,
              127,
              18,
              16,
              133,
              107,
              49,
              158,
              124,
              90,
              34,
              93,
              186,
              54,
              156,
              35,
              108,
              159,
              32,
              187,
              192,
              6,
              116,
              188,
              87,
              59,
              114,
              15,
              137,
              140,
              41,
              103,
              40,
              162,
              9,
              28,
              27,
              179,
              119,
              91,
              105,
              47,
              39,
              122,
              182,
              115,
              96,
              71,
              176,
              61,
              97,
              189,
              99,
              109,
              55,
              110,
              7,
              190,
              168,
              19,
              125,
              51,
              191,
              166,
              102,
              33,
              194,
              88,
              143,
              94,
              5,
              8,
              118,
              181,
              172,
              83,
              151,
              66,
              148,
              30,
              63,
              75,
              170,
              44,
              92,
              65,
              183,
              129,
              4,
              174,
              31,
              12,
              101,
              155,
              43,
              130,
              58,
              136,
              3,
              173,
              154,
              2,
              48,
              152,
              150,
              84,
              23,
              72,
              117,
              177,
              68,
              160,
              146,
              185,
              82,
              164,
              10,
              141,
              50,
              25,
              64,
              106,
              98,
              53,
              80,
              24,
              112,
              26,
              76
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "49",
          "1 -0.19",
          "10 0.06",
          "11 0.14",
          "12 0.14",
          "13 0.14",
          "14 0.42",
          "15 0.06",
          "16 0.3",
          "17 0.57",
          "18 0.66",
          "19 -0.29",
          "2 -0.43",
          "20 -0.29",
          "21 -0.14",
          "22 -0.14",
          "23 0.57",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 0.3",
          "31 -0.15",
          "32 -0.15",
          "33 0.19",
          "34 -0.15",
          "35 0.28",
          "4 -0.57",
          "49 0.15",
          "5 -0.57",
          "50 0.15",
          "51 0.37",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.37",
          "59 0.15",
          "6 -0.68",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "66 0.4",
          "7 -0.73",
          "8 -0.73",
          "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 { 96, 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 {
          "9",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 donor",
          "1 8 donor",
          "6 21 24 25 28 29 33 rings",
          "6 22 26 27 31 32 34 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 12
    }
  }
}