PC-Compounds ::= {
  {
    id {
      id cid 44142745
    },
    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,
        70,
        71,
        72,
        73,
        74
      },
      element {
        o,
        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,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        33,
        34,
        35,
        36,
        36,
        36,
        37,
        37,
        38,
        38,
        40
      },
      aid2 {
        14,
        19,
        21,
        39,
        9,
        13,
        14,
        17,
        18,
        21,
        19,
        25,
        58,
        28,
        39,
        67,
        10,
        11,
        41,
        11,
        42,
        43,
        44,
        45,
        15,
        16,
        19,
        46,
        47,
        48,
        49,
        20,
        17,
        50,
        51,
        18,
        52,
        53,
        54,
        55,
        56,
        57,
        22,
        23,
        24,
        26,
        59,
        27,
        60,
        29,
        30,
        31,
        32,
        28,
        61,
        28,
        62,
        37,
        63,
        38,
        64,
        34,
        65,
        35,
        66,
        34,
        35,
        36,
        68,
        69,
        39,
        70,
        71,
        40,
        72,
        40,
        73,
        74
      },
      order {
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          68,
          69,
          70,
          71,
          72,
          73,
          74
        },
        conformers {
          {
            x {
              { -82222, 10, -4 },
              { 3461, 10, -3 },
              { 92516, 10, -4 },
              { -38415, 10, -4 },
              { -98731, 10, -4 },
              { 71383, 10, -4 },
              { 27044, 10, -4 },
              { -4345, 10, -3 },
              { -102057, 10, -4 },
              { -101892, 10, -4 },
              { -114928, 10, -4 },
              { 49062, 10, -4 },
              { -110092, 10, -4 },
              { -85442, 10, -4 },
              { 55669, 10, -4 },
              { 58352, 10, -4 },
              { 62506, 10, -4 },
              { 64885, 10, -4 },
              { 36128, 10, -4 },
              { -74656, 10, -4 },
              { 85058, 10, -4 },
              { -68902, 10, -4 },
              { -70059, 10, -4 },
              { 91268, 10, -4 },
              { 13877, 10, -4 },
              { -58555, 10, -4 },
              { -5971, 10, -3 },
              { -53958, 10, -4 },
              { 91824, 10, -4 },
              { 96615, 10, -4 },
              { 6055, 10, -4 },
              { 8718, 10, -4 },
              { -12083, 10, -4 },
              { -6925, 10, -4 },
              { -4262, 10, -4 },
              { -25955, 10, -4 },
              { 97728, 10, -4 },
              { 102521, 10, -4 },
              { -36604, 10, -4 },
              { 103076, 10, -4 },
              { -98933, 10, -4 },
              { -9977, 10, -3 },
              { -98175, 10, -4 },
              { -119962, 10, -4 },
              { -121663, 10, -4 },
              { 46808, 10, -4 },
              { -113916, 10, -4 },
              { -106944, 10, -4 },
              { -117871, 10, -4 },
              { 48379, 10, -4 },
              { 63278, 10, -4 },
              { 6627, 10, -3 },
              { 52995, 10, -4 },
              { 67943, 10, -4 },
              { 55304, 10, -4 },
              { 57429, 10, -4 },
              { 72102, 10, -4 },
              { 30006, 10, -4 },
              { -7241, 10, -3 },
              { -74471, 10, -4 },
              { -54616, 10, -4 },
              { -56223, 10, -4 },
              { 87682, 10, -4 },
              { 96225, 10, -4 },
              { 9951, 10, -4 },
              { 14161, 10, -4 },
              { -40745, 10, -4 },
              { -1292, 10, -3 },
              { -819, 10, -3 },
              { -28649, 10, -4 },
              { -26313, 10, -4 },
              { 98159, 10, -4 },
              { 106683, 10, -4 },
              { 107672, 10, -4 }
            },
            y {
              { -35865, 10, -4 },
              { 933, 10, -4 },
              { 9229, 10, -4 },
              { 21273, 10, -4 },
              { -19937, 10, -4 },
              { 2197, 10, -4 },
              { 19304, 10, -4 },
              { 10901, 10, -4 },
              { -6456, 10, -4 },
              { 5089, 10, -4 },
              { 92, 10, -4 },
              { 10828, 10, -4 },
              { -2843, 10, -3 },
              { -24489, 10, -4 },
              { -2864, 10, -4 },
              { 20801, 10, -4 },
              { -8023, 10, -4 },
              { 14934, 10, -4 },
              { 9619, 10, -4 },
              { -15393, 10, -4 },
              { 675, 10, -4 },
              { -7291, 10, -4 },
              { -1477, 10, -3 },
              { -122, 10, -2 },
              { 21315, 10, -4 },
              { 1434, 10, -4 },
              { -6044, 10, -4 },
              { 2058, 10, -4 },
              { -22362, 10, -4 },
              { -14272, 10, -4 },
              { 31611, 10, -4 },
              { 13, 10, -1 },
              { 25278, 10, -4 },
              { 33591, 10, -4 },
              { 14981, 10, -4 },
              { 27405, 10, -4 },
              { -34594, 10, -4 },
              { -26504, 10, -4 },
              { 19613, 10, -4 },
              { -36665, 10, -4 },
              { -4561, 10, -4 },
              { 3119, 10, -4 },
              { 14591, 10, -4 },
              { 6267, 10, -4 },
              { -4631, 10, -4 },
              { 14674, 10, -4 },
              { -25386, 10, -4 },
              { -38883, 10, -4 },
              { -2758, 10, -3 },
              { -10271, 10, -4 },
              { -1949, 10, -4 },
              { 23665, 10, -4 },
              { 29987, 10, -4 },
              { -1718, 10, -3 },
              { -10724, 10, -4 },
              { 13073, 10, -4 },
              { 22095, 10, -4 },
              { 25864, 10, -4 },
              { -7708, 10, -4 },
              { -21037, 10, -4 },
              { 7379, 10, -4 },
              { -5658, 10, -4 },
              { -20854, 10, -4 },
              { -6425, 10, -4 },
              { 38159, 10, -4 },
              { 4829, 10, -4 },
              { 10657, 10, -4 },
              { 41639, 10, -4 },
              { 8432, 10, -4 },
              { 38027, 10, -4 },
              { 25164, 10, -4 },
              { -42507, 10, -4 },
              { -28118, 10, -4 },
              { -4619, 10, -3 }
            },
            z {
              { 6459, 10, -4 },
              { -3507, 10, -4 },
              { -11063, 10, -4 },
              { 9566, 10, -4 },
              { 1973, 10, -4 },
              { -3922, 10, -4 },
              { 9102, 10, -4 },
              { -10889, 10, -4 },
              { -2416, 10, -4 },
              { 7168, 10, -4 },
              { 1665, 10, -4 },
              { 1254, 10, -3 },
              { 5487, 10, -4 },
              { 2778, 10, -4 },
              { 14411, 10, -4 },
              { 5552, 10, -4 },
              { 1737, 10, -4 },
              { -6944, 10, -4 },
              { 5022, 10, -4 },
              { -744, 10, -4 },
              { -6319, 10, -4 },
              { 9046, 10, -4 },
              { -13898, 10, -4 },
              { -2989, 10, -4 },
              { 4328, 10, -4 },
              { 5681, 10, -4 },
              { -17264, 10, -4 },
              { -7474, 10, -4 },
              { -12529, 10, -4 },
              { 9726, 10, -4 },
              { 9562, 10, -4 },
              { -5614, 10, -4 },
              { -5087, 10, -4 },
              { 4855, 10, -4 },
              { -1032, 10, -3 },
              { -10131, 10, -4 },
              { -9355, 10, -4 },
              { 12901, 10, -4 },
              { -2454, 10, -4 },
              { 336, 10, -3 },
              { -12642, 10, -4 },
              { 17606, 10, -4 },
              { 3542, 10, -4 },
              { -5687, 10, -4 },
              { 8692, 10, -4 },
              { 22582, 10, -4 },
              { 15269, 10, -4 },
              { 6132, 10, -4 },
              { -2156, 10, -4 },
              { 17909, 10, -4 },
              { 22277, 10, -4 },
              { 12597, 10, -4 },
              { 2885, 10, -4 },
              { 4162, 10, -4 },
              { -6043, 10, -4 },
              { -14757, 10, -4 },
              { -11008, 10, -4 },
              { 16297, 10, -4 },
              { 19328, 10, -4 },
              { -21606, 10, -4 },
              { 13802, 10, -4 },
              { -27553, 10, -4 },
              { -22465, 10, -4 },
              { 17237, 10, -4 },
              { 17314, 10, -4 },
              { -10136, 10, -4 },
              { -20693, 10, -4 },
              { 9027, 10, -4 },
              { -18056, 10, -4 },
              { -9405, 10, -4 },
              { -20864, 10, -4 },
              { -16781, 10, -4 },
              { 22802, 10, -4 },
              { 5833, 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 "02A1909900000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1244326, 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 {
                  "10029044 110 8070033276465604615",
                  "10168742 298 18040159517329116230",
                  "10209105 3 18412823568915031589",
                  "10533779 1 9655578509020721643",
                  "10533779 47 15841278069524114222",
                  "11181472 205 8358261467460066220",
                  "11497681 19 18261671472779284188",
                  "12013929 2 18409727371133547181",
                  "12539745 222 18202568354921369793",
                  "13530399 1 10591745616297451898",
                  "14040221 310 9511454526028542029",
                  "15350500 55 8286191769872034184",
                  "15538507 75 18059863840416145019",
                  "16067689 302 18272374140444414286",
                  "1818759 1 18334856147644758741",
                  "20105231 36 18409164415940607751",
                  "20156587 128 15936681575931091433",
                  "2026 5 18339922624322207710",
                  "20982279 24 18187373155579684555",
                  "21585481 151 18338517551883886443",
                  "23569917 315 18269558227290283510",
                  "23576562 1 14707507939516151684",
                  "25269216 80 17458056050172450701",
                  "2835820 83 18411136935126367818",
                  "2851757 41 18411704283179314070",
                  "3918712 181 8430597215858226310",
                  "393628 179 9943534011850489847",
                  "44389302 135 17704071780923991142",
                  "4516262 110 9151184142738078873",
                  "4756326 101 10952057749365683631",
                  "4760202 170 12612760112697389726",
                  "54039377 194 18408041831885836925",
                  "636775 72 9223232953308982071",
                  "9937071 3 18202279191715204654",
                  "9980921 7 9007052487709403413"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 77978, 10, -2 },
                  { 5062, 10, -2 },
                  { 424, 10, -2 },
                  { 127, 10, -2 },
                  { 1398, 10, -2 },
                  { 127, 10, -2 },
                  { -11, 10, -2 },
                  { 5729, 10, -2 },
                  { 25, 10, -1 },
                  { -245, 10, -2 },
                  { 43, 10, -2 },
                  { -68, 10, -2 },
                  { 8, 10, -2 },
                  { 94, 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 { 1675004, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4266, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 16, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              26,
              25,
              61,
              20,
              66,
              75,
              72,
              16,
              30,
              18,
              32,
              76,
              58,
              44,
              50,
              39,
              100,
              29,
              91,
              67,
              42,
              73,
              31,
              49,
              17,
              53,
              104,
              41,
              4,
              97,
              71,
              52,
              92,
              95,
              54,
              99,
              103,
              89,
              96,
              55,
              84,
              59,
              93,
              60,
              21,
              40,
              69,
              36,
              74,
              48,
              33,
              47,
              94,
              81,
              28,
              77,
              51,
              14,
              98,
              46,
              82,
              6,
              105,
              35,
              19,
              1,
              24,
              27,
              56,
              102,
              43,
              22,
              68,
              79,
              86,
              23,
              90,
              8,
              62,
              63,
              57,
              85,
              88,
              106,
              37,
              83,
              34,
              70,
              11,
              10,
              15,
              87,
              13,
              5,
              101,
              64,
              7,
              80,
              38,
              12,
              45,
              78,
              65,
              3,
              9
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "58",
          "1 -0.57",
          "10 -0.2",
          "11 -0.2",
          "12 0.06",
          "13 0.3",
          "14 0.54",
          "17 0.3",
          "18 0.3",
          "19 0.57",
          "2 -0.57",
          "20 0.09",
          "21 0.54",
          "22 -0.15",
          "23 -0.15",
          "24 0.09",
          "25 0.12",
          "26 -0.15",
          "27 -0.15",
          "28 0.12",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 -0.14",
          "34 -0.15",
          "35 -0.15",
          "36 0.2",
          "37 -0.15",
          "38 -0.15",
          "39 0.57",
          "4 -0.57",
          "40 -0.15",
          "41 0.1",
          "42 0.1",
          "43 0.1",
          "44 0.1",
          "45 0.1",
          "5 -0.51",
          "58 0.37",
          "59 0.15",
          "6 -0.66",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "67 0.37",
          "68 0.15",
          "69 0.15",
          "7 -0.55",
          "72 0.15",
          "73 0.15",
          "74 0.15",
          "8 -0.55",
          "9 0.05"
        }
      },
      {
        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 { 138, 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 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 7 donor",
          "1 8 donor",
          "6 20 22 23 26 27 28 rings",
          "6 24 29 30 37 38 40 rings",
          "6 25 31 32 33 34 35 rings",
          "6 6 12 15 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 40,
      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 8
    }
  }
}