PC-Compounds ::= {
  {
    id {
      id cid 46180759
    },
    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
      },
      element {
        i,
        o,
        o,
        o,
        n,
        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,
        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,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        18,
        18,
        19,
        19,
        19,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30
      },
      aid2 {
        31,
        16,
        17,
        6,
        55,
        16,
        18,
        44,
        17,
        50,
        9,
        25,
        26,
        9,
        22,
        11,
        12,
        32,
        33,
        13,
        34,
        35,
        14,
        36,
        37,
        15,
        38,
        39,
        16,
        40,
        41,
        17,
        42,
        43,
        20,
        21,
        20,
        22,
        23,
        45,
        24,
        46,
        25,
        24,
        47,
        48,
        49,
        27,
        28,
        29,
        51,
        30,
        52,
        31,
        53,
        31,
        54
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 92264, 10, -4 },
              { -25187, 10, -4 },
              { -107932, 10, -4 },
              { -116508, 10, -4 },
              { -8461, 10, -4 },
              { -107672, 10, -4 },
              { 56278, 10, -4 },
              { 51106, 10, -4 },
              { 60984, 10, -4 },
              { -55621, 10, -4 },
              { -70174, 10, -4 },
              { -45972, 10, -4 },
              { -7984, 10, -3 },
              { -31369, 10, -4 },
              { -94471, 10, -4 },
              { -21511, 10, -4 },
              { -10406, 10, -3 },
              { 3432, 10, -4 },
              { 27492, 10, -4 },
              { 15772, 10, -4 },
              { 2812, 10, -4 },
              { 40198, 10, -4 },
              { 26872, 10, -4 },
              { 14532, 10, -4 },
              { 4329, 10, -3 },
              { 64268, 10, -4 },
              { 59075, 10, -4 },
              { 77486, 10, -4 },
              { 67096, 10, -4 },
              { 85507, 10, -4 },
              { 80313, 10, -4 },
              { -53359, 10, -4 },
              { -54157, 10, -4 },
              { -71707, 10, -4 },
              { -7236, 10, -3 },
              { -48438, 10, -4 },
              { -47319, 10, -4 },
              { -7776, 10, -3 },
              { -78122, 10, -4 },
              { -28691, 10, -4 },
              { -30065, 10, -4 },
              { -96453, 10, -4 },
              { -96655, 10, -4 },
              { -7137, 10, -4 },
              { 16041, 10, -4 },
              { -6342, 10, -4 },
              { 35882, 10, -4 },
              { 14062, 10, -4 },
              { 37413, 10, -4 },
              { -105531, 10, -4 },
              { 48884, 10, -4 },
              { 81907, 10, -4 },
              { 62858, 10, -4 },
              { 9578, 10, -3 },
              { -110192, 10, -4 }
            },
            y {
              { -50134, 10, -4 },
              { 28421, 10, -4 },
              { -23685, 10, -4 },
              { -29436, 10, -4 },
              { 12232, 10, -4 },
              { -18838, 10, -4 },
              { 533, 10, -4 },
              { 20579, 10, -4 },
              { 11696, 10, -4 },
              { -2417, 10, -4 },
              { 2122, 10, -4 },
              { 9396, 10, -4 },
              { -9631, 10, -4 },
              { 521, 10, -3 },
              { -5349, 10, -4 },
              { 16814, 10, -4 },
              { -16927, 10, -4 },
              { 19902, 10, -4 },
              { 21207, 10, -4 },
              { 13642, 10, -4 },
              { 33728, 10, -4 },
              { 14767, 10, -4 },
              { 35033, 10, -4 },
              { 41293, 10, -4 },
              { 195, 10, -3 },
              { -10724, 10, -4 },
              { -22149, 10, -4 },
              { -10592, 10, -4 },
              { -33444, 10, -4 },
              { -21887, 10, -4 },
              { -33313, 10, -4 },
              { -9946, 10, -4 },
              { -7174, 10, -4 },
              { 6723, 10, -4 },
              { 978, 10, -3 },
              { 17024, 10, -4 },
              { 1411, 10, -3 },
              { -17274, 10, -4 },
              { -14397, 10, -4 },
              { -1969, 10, -4 },
              { 214, 10, -4 },
              { -902, 10, -4 },
              { 2396, 10, -4 },
              { 2223, 10, -4 },
              { 2865, 10, -4 },
              { 39288, 10, -4 },
              { 41121, 10, -4 },
              { 52058, 10, -4 },
              { -5663, 10, -4 },
              { -12735, 10, -4 },
              { -22824, 10, -4 },
              { -1894, 10, -4 },
              { -42247, 10, -4 },
              { -21576, 10, -4 },
              { -36418, 10, -4 }
            },
            z {
              { 4602, 10, -4 },
              { 4011, 10, -4 },
              { 10455, 10, -4 },
              { -14581, 10, -4 },
              { 938, 10, -4 },
              { -1215, 10, -3 },
              { -2683, 10, -4 },
              { -853, 10, -3 },
              { -8478, 10, -4 },
              { 2158, 10, -4 },
              { 3522, 10, -4 },
              { 3577, 10, -4 },
              { 1794, 10, -4 },
              { 1912, 10, -4 },
              { 2806, 10, -4 },
              { 2527, 10, -4 },
              { 945, 10, -4 },
              { 917, 10, -4 },
              { -863, 10, -4 },
              { -848, 10, -4 },
              { 2666, 10, -4 },
              { -2684, 10, -4 },
              { 885, 10, -4 },
              { 2647, 10, -4 },
              { 1127, 10, -4 },
              { -1073, 10, -4 },
              { 5016, 10, -4 },
              { -5533, 10, -4 },
              { 6641, 10, -4 },
              { -3905, 10, -4 },
              { 2181, 10, -4 },
              { 9803, 10, -4 },
              { -7615, 10, -4 },
              { 13357, 10, -4 },
              { -4019, 10, -4 },
              { -3916, 10, -4 },
              { 13392, 10, -4 },
              { 9386, 10, -4 },
              { -7939, 10, -4 },
              { 976, 10, -3 },
              { -7768, 10, -4 },
              { 12632, 10, -4 },
              { -4646, 10, -4 },
              { -346, 10, -4 },
              { -2313, 10, -4 },
              { 4111, 10, -4 },
              { 943, 10, -4 },
              { 402, 10, -3 },
              { 6056, 10, -4 },
              { -19953, 10, -4 },
              { 8673, 10, -4 },
              { -10321, 10, -4 },
              { 11409, 10, -4 },
              { -745, 10, -3 },
              { -17009, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.07.01"
                },
                value sval "02C0A99700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 695645, 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 { 50746, 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 {
                  "10066227 49 18409730703753401275",
                  "10168742 298 17822017549652609735",
                  "10209105 3 18409728440078847727",
                  "10258705 36 18043542814241760235",
                  "10411042 1 18410857625225267640",
                  "10533779 1 8574417713391169614",
                  "11386260 185 16732990867925071277",
                  "11421887 45 8574128507363127686",
                  "11607047 74 18263085578062090172",
                  "11672396 167 18411134728446412451",
                  "12539765 74 11386356042266583369",
                  "12592606 108 18410576176080832873",
                  "12838863 1 18337390440358793386",
                  "13248334 5 18194404618155366296",
                  "13692115 27 18336823109191044824",
                  "14202775 3 18263086669368717011",
                  "14359421 15 17822570504325616754",
                  "14617042 71 9007060167190394171",
                  "15152005 1 18193840332709468718",
                  "15152005 304 18339093588033855890",
                  "15152005 77 18271523096331648711",
                  "15198563 99 16515960390107366397",
                  "15604295 49 10447664466095873307",
                  "19301676 85 18261118452374280538",
                  "19841028 212 18411701001770916240",
                  "20165401 70 18341891926761644079",
                  "2026 5 18410573959983501871",
                  "20609170 85 11386958575577931826",
                  "20609170 94 18341902841587808326",
                  "20771845 140 16845298241176271820",
                  "20982279 24 17895773858984725315",
                  "21130991 4 18409727335508004867",
                  "21360442 33 18408324414917117508",
                  "21895431 317 18342458132437971695",
                  "22002106 203 18264201432135015994",
                  "23523766 6 18334861602375531780",
                  "23523787 8 15140972733962601768",
                  "23523788 1 17488186989974239460",
                  "23569943 247 18411423895593701395",
                  "24893989 43 18267590114377706550",
                  "25242607 90 18131063827171900834",
                  "2835820 83 18410576141563384498",
                  "2851757 41 18339366266811665966",
                  "353859 58 18119243966022793978",
                  "3711267 37 8142095290784762551",
                  "406291 66 18338517435455480874",
                  "439807 62 18408046208151471660",
                  "4403749 210 9943512034635342109",
                  "44389302 135 17847066567437087479",
                  "474113 269 18411138035281333489",
                  "5718773 13 18337392635202690776",
                  "57676310 108 17487917614522808486",
                  "6204607 403 7997977890811604247",
                  "6327066 14 8934702402362639720"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 60739, 10, -2 },
                  { 4222, 10, -2 },
                  { 592, 10, -2 },
                  { 84, 10, -2 },
                  { 10139, 10, -2 },
                  { 135, 10, -2 },
                  { -1, 10, -1 },
                  { 7262, 10, -2 },
                  { -443, 10, -2 },
                  { -892, 10, -2 },
                  { 46, 10, -2 },
                  { 76, 10, -2 },
                  { 39, 10, -2 },
                  { -319, 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 { 1258106, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3504, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.07.01"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              52,
              5,
              77,
              60,
              13,
              3,
              87,
              56,
              58,
              20,
              16,
              45,
              64,
              88,
              8,
              38,
              32,
              74,
              76,
              93,
              17,
              46,
              89,
              81,
              40,
              57,
              80,
              2,
              22,
              24,
              83,
              71,
              51,
              27,
              53,
              82,
              73,
              14,
              61,
              69,
              67,
              84,
              23,
              79,
              36,
              86,
              62,
              63,
              30,
              12,
              59,
              18,
              92,
              55,
              9,
              37,
              54,
              90,
              25,
              68,
              43,
              78,
              19,
              6,
              39,
              95,
              44,
              85,
              11,
              94,
              35,
              15,
              28,
              91,
              42,
              41,
              4,
              21,
              50,
              75,
              31,
              49,
              10,
              29,
              48,
              7,
              33,
              65,
              47,
              72,
              34,
              26,
              70,
              66
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "39",
          "1 -0.08",
          "14 0.06",
          "15 0.06",
          "16 0.57",
          "17 0.57",
          "18 0.12",
          "19 0.05",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 0.17",
          "23 -0.15",
          "24 -0.15",
          "25 -0.3",
          "26 -0.02",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 0.08",
          "4 -0.44",
          "44 0.37",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.55",
          "50 0.37",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.4",
          "6 -0.39",
          "7 0.59",
          "8 -0.23",
          "9 -0.42"
        }
      },
      {
        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 { 12, 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 1 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 donor",
          "1 6 donor",
          "3 10 12 14 hydrophobe",
          "3 11 13 15 hydrophobe",
          "5 7 8 9 22 25 rings",
          "6 18 19 20 21 23 24 rings",
          "6 26 27 28 29 30 31 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 6
    }
  }
}