PC-Compounds ::= {
  {
    id {
      id cid 60848
    },
    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
      },
      element {
        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,
        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,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        24,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        13,
        25,
        28,
        8,
        9,
        12,
        10,
        11,
        13,
        14,
        18,
        38,
        12,
        22,
        15,
        24,
        40,
        10,
        29,
        30,
        11,
        31,
        32,
        33,
        34,
        35,
        36,
        15,
        14,
        16,
        19,
        17,
        37,
        18,
        20,
        21,
        23,
        39,
        25,
        41,
        26,
        42,
        23,
        43,
        44,
        27,
        45,
        46,
        26,
        47,
        48,
        49,
        50,
        51,
        52,
        53
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 10201, 10, -4 },
              { 65627, 10, -4 },
              { -28284, 10, -4 },
              { -3308, 10, -4 },
              { 28686, 10, -4 },
              { -47494, 10, -4 },
              { -38594, 10, -4 },
              { -26336, 10, -4 },
              { -16159, 10, -4 },
              { -15404, 10, -4 },
              { -547, 10, -3 },
              { -40562, 10, -4 },
              { 9029, 10, -4 },
              { 20681, 10, -4 },
              { -457, 10, -2 },
              { 25583, 10, -4 },
              { 37093, 10, -4 },
              { 38821, 10, -4 },
              { -57906, 10, -4 },
              { 46237, 10, -4 },
              { 49278, 10, -4 },
              { -59324, 10, -4 },
              { -6491, 10, -3 },
              { -40871, 10, -4 },
              { 56745, 10, -4 },
              { 58223, 10, -4 },
              { -32, 10, -1 },
              { 7612, 10, -3 },
              { -23587, 10, -4 },
              { -3559, 10, -3 },
              { -17777, 10, -4 },
              { -12383, 10, -4 },
              { -18653, 10, -4 },
              { -13376, 10, -4 },
              { 3726, 10, -4 },
              { -8678, 10, -4 },
              { 21387, 10, -4 },
              { 27391, 10, -4 },
              { -62337, 10, -4 },
              { -3139, 10, -3 },
              { 45149, 10, -4 },
              { 50426, 10, -4 },
              { -64389, 10, -4 },
              { -74447, 10, -4 },
              { -38903, 10, -4 },
              { -51245, 10, -4 },
              { 6619, 10, -3 },
              { -33914, 10, -4 },
              { -21412, 10, -4 },
              { -33844, 10, -4 },
              { 827, 10, -2 },
              { 72221, 10, -4 },
              { 82223, 10, -4 }
            },
            y {
              { -36008, 10, -4 },
              { 17659, 10, -4 },
              { -6822, 10, -4 },
              { -17271, 10, -4 },
              { -10368, 10, -4 },
              { -9389, 10, -4 },
              { 17654, 10, -4 },
              { -2141, 10, -3 },
              { 1273, 10, -4 },
              { -2505, 10, -3 },
              { -2777, 10, -4 },
              { -2057, 10, -4 },
              { -23751, 10, -4 },
              { -15358, 10, -4 },
              { 10148, 10, -4 },
              { -11093, 10, -4 },
              { -3142, 10, -4 },
              { -2851, 10, -4 },
              { 14804, 10, -4 },
              { 3855, 10, -4 },
              { 4114, 10, -4 },
              { -4544, 10, -4 },
              { 7378, 10, -4 },
              { 31615, 10, -4 },
              { 10866, 10, -4 },
              { 1098, 10, -3 },
              { 36929, 10, -4 },
              { 24616, 10, -4 },
              { -2499, 10, -3 },
              { -26489, 10, -4 },
              { 12061, 10, -4 },
              { -613, 10, -4 },
              { -22731, 10, -4 },
              { -35794, 10, -4 },
              { 2761, 10, -4 },
              { -212, 10, -4 },
              { -13396, 10, -4 },
              { -11931, 10, -4 },
              { 24113, 10, -4 },
              { 12899, 10, -4 },
              { 3813, 10, -4 },
              { 4203, 10, -4 },
              { -10709, 10, -4 },
              { 10802, 10, -4 },
              { 37292, 10, -4 },
              { 33461, 10, -4 },
              { 16257, 10, -4 },
              { 31651, 10, -4 },
              { 35611, 10, -4 },
              { 47596, 10, -4 },
              { 1774, 10, -3 },
              { 32587, 10, -4 },
              { 29441, 10, -4 }
            },
            z {
              { 625, 10, -3 },
              { -16149, 10, -4 },
              { -351, 10, -4 },
              { 7572, 10, -4 },
              { 13103, 10, -4 },
              { -14423, 10, -4 },
              { 9259, 10, -4 },
              { 1, 10, -2 },
              { -2233, 10, -4 },
              { 10134, 10, -4 },
              { 7896, 10, -4 },
              { -5092, 10, -4 },
              { 5768, 10, -4 },
              { 3222, 10, -4 },
              { -296, 10, -4 },
              { -8865, 10, -4 },
              { -6257, 10, -4 },
              { 7598, 10, -4 },
              { -5059, 10, -4 },
              { -1438, 10, -3 },
              { 13759, 10, -4 },
              { -18821, 10, -4 },
              { -14501, 10, -4 },
              { 1147, 10, -3 },
              { -8354, 10, -4 },
              { 55, 10, -2 },
              { 226, 10, -2 },
              { -9451, 10, -4 },
              { -9901, 10, -4 },
              { 3085, 10, -4 },
              { -1624, 10, -4 },
              { -12373, 10, -4 },
              { 20349, 10, -4 },
              { 968, 10, -3 },
              { 5906, 10, -4 },
              { 18066, 10, -4 },
              { -18566, 10, -4 },
              { 23006, 10, -4 },
              { -1676, 10, -4 },
              { 14566, 10, -4 },
              { -25192, 10, -4 },
              { 24547, 10, -4 },
              { -26171, 10, -4 },
              { -18352, 10, -4 },
              { 2303, 10, -4 },
              { 14474, 10, -4 },
              { 10648, 10, -4 },
              { 32003, 10, -4 },
              { 20126, 10, -4 },
              { 2421, 10, -3 },
              { -4028, 10, -4 },
              { -3031, 10, -4 },
              { -17157, 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 "0000EDB000000005"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1021488, 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 { 60992, 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 {
                  "10 15 17168146749797727147",
                  "10280341 67 18048032172000585596",
                  "10319926 262 13045946763784116153",
                  "10670039 82 18343023250916860392",
                  "11135609 187 18260823775110381509",
                  "11273773 42 18342183245798310629",
                  "11578080 2 16055778438543914381",
                  "12107183 9 18114451285584421810",
                  "12760667 363 11743844672234422406",
                  "13668630 136 14692567745342592029",
                  "14347329 18 18411421726566755448",
                  "14347332 77 11599734973285233954",
                  "14528608 73 18342449335859028911",
                  "14739800 52 18199728302646691786",
                  "14767858 380 18340192060515916551",
                  "14931854 50 18272084976848586661",
                  "15183329 4 17775287144790995568",
                  "15348495 7 13407085811476147684",
                  "15575132 122 18198901414965054637",
                  "15685185 35 18335147539332340437",
                  "17980427 23 17386005134645365110",
                  "1813 80 11887666316876730611",
                  "21033650 10 17845946138473872643",
                  "21049683 271 18338504319337710565",
                  "21298829 104 18187363208050844477",
                  "21315763 76 18113332011962530773",
                  "21365058 113 15123218975284403699",
                  "235170 7 16774075146646636279",
                  "23559900 14 18058432353132745185",
                  "249057 25 18269264673482772211",
                  "255183 451 17199923860724006471",
                  "270888 7 18186518821648355886",
                  "2748736 6 18260544532878517260",
                  "2838139 119 18272646853370920258",
                  "312425 54 12973598932809833996",
                  "312425 83 17630618812314766359",
                  "3472631 163 18260830431877199782",
                  "34797466 226 16773786039407597521",
                  "351380 3 11167939177692860447",
                  "3918712 181 18410565210966847528",
                  "393628 179 18200023075586578864",
                  "397830 11 15213312936099207232",
                  "4258327 124 17531256109747643671",
                  "439807 62 12895079534720627093",
                  "445580 182 13190342387133175152",
                  "445580 204 18341899584693737448",
                  "46194498 28 16486676069889157240",
                  "465052 167 10735870720433941455",
                  "497634 4 15841555180587165979",
                  "5104073 3 16878220956907604098",
                  "513202 73 11815902258341779331",
                  "543368 44 18408322181802532157",
                  "54583773 228 18410567359584366469",
                  "563151 74 15791723101286506208",
                  "56633871 153 8646771097167191537",
                  "6034566 193 18042145252481920061",
                  "6058803 2 17981875351672220411",
                  "6608658 132 18272081687156774205",
                  "7970288 3 11024108737496360860"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 53958, 10, -2 },
                  { 1851, 10, -2 },
                  { 344, 10, -2 },
                  { 168, 10, -2 },
                  { 1077, 10, -2 },
                  { 94, 10, -2 },
                  { -5, 10, -2 },
                  { 1449, 10, -2 },
                  { -9, 10, 0 },
                  { -162, 10, -2 },
                  { 189, 10, -2 },
                  { -43, 10, -2 },
                  { 75, 10, -2 },
                  { -302, 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 { 1163607, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2957, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              5,
              18,
              12,
              35,
              57,
              62,
              41,
              13,
              14,
              33,
              45,
              19,
              30,
              39,
              68,
              53,
              43,
              66,
              22,
              75,
              54,
              20,
              40,
              61,
              60,
              7,
              49,
              15,
              50,
              52,
              6,
              17,
              65,
              44,
              25,
              59,
              46,
              38,
              34,
              79,
              23,
              48,
              10,
              3,
              67,
              28,
              72,
              36,
              21,
              2,
              47,
              55,
              11,
              70,
              77,
              37,
              74,
              4,
              29,
              73,
              31,
              16,
              24,
              27,
              9,
              78,
              64,
              26,
              71,
              1,
              63,
              42,
              8,
              69,
              58,
              51,
              56,
              32,
              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 {
          "35",
          "1 -0.57",
          "10 0.3",
          "11 0.3",
          "12 0.41",
          "13 0.71",
          "14 -0.24",
          "15 0.1",
          "16 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.36",
          "20 -0.15",
          "21 -0.15",
          "22 0.16",
          "23 -0.15",
          "24 0.37",
          "25 0.08",
          "26 -0.15",
          "28 0.28",
          "3 -0.84",
          "37 0.15",
          "38 0.27",
          "39 0.15",
          "4 -0.66",
          "40 0.4",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "47 0.15",
          "5 0.03",
          "6 -0.62",
          "7 -0.87",
          "8 0.37",
          "9 0.37"
        }
      },
      {
        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 { 72, 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 1 acceptor",
          "1 2 acceptor",
          "1 3 cation",
          "1 5 cation",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 cation",
          "1 7 donor",
          "5 5 14 16 17 18 rings",
          "6 17 18 20 21 25 26 rings",
          "6 3 4 8 9 10 11 rings",
          "6 6 12 15 19 22 23 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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 2
    }
  }
}