PC-Compounds ::= {
  {
    id {
      id cid 441185
    },
    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
      },
      element {
        s,
        o,
        o,
        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,
        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,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        28,
        29,
        29,
        29
      },
      aid2 {
        18,
        19,
        15,
        53,
        28,
        7,
        8,
        11,
        9,
        10,
        13,
        14,
        16,
        17,
        9,
        30,
        31,
        10,
        32,
        33,
        34,
        35,
        36,
        37,
        12,
        38,
        39,
        14,
        40,
        41,
        15,
        42,
        43,
        44,
        45,
        46,
        47,
        18,
        20,
        19,
        21,
        22,
        23,
        25,
        48,
        26,
        49,
        24,
        50,
        27,
        51,
        25,
        28,
        52,
        27,
        54,
        55,
        29,
        56,
        57,
        58
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          54,
          55,
          56,
          57,
          58
        },
        conformers {
          {
            x {
              { -29061, 10, -4 },
              { 74854, 10, -4 },
              { 2231, 10, -4 },
              { 12514, 10, -4 },
              { 41398, 10, -4 },
              { -19005, 10, -4 },
              { 20178, 10, -4 },
              { 20381, 10, -4 },
              { 33537, 10, -4 },
              { 33734, 10, -4 },
              { -205, 10, -4 },
              { -8713, 10, -4 },
              { 54127, 10, -4 },
              { -11998, 10, -4 },
              { 62535, 10, -4 },
              { -12847, 10, -4 },
              { -31704, 10, -4 },
              { -16714, 10, -4 },
              { -37439, 10, -4 },
              { -2886, 10, -4 },
              { -39323, 10, -4 },
              { -10627, 10, -4 },
              { -50071, 10, -4 },
              { -756, 10, -4 },
              { 3096, 10, -4 },
              { -51894, 10, -4 },
              { -57259, 10, -4 },
              { 5524, 10, -4 },
              { 16396, 10, -4 },
              { 1446, 10, -3 },
              { 22002, 10, -4 },
              { 22221, 10, -4 },
              { 15293, 10, -4 },
              { 31716, 10, -4 },
              { 38609, 10, -4 },
              { 39446, 10, -4 },
              { 31895, 10, -4 },
              { 1475, 10, -4 },
              { -5846, 10, -4 },
              { -4017, 10, -4 },
              { -178, 10, -2 },
              { 52673, 10, -4 },
              { 59808, 10, -4 },
              { -2489, 10, -4 },
              { -17945, 10, -4 },
              { 57947, 10, -4 },
              { 64691, 10, -4 },
              { 257, 10, -4 },
              { -35881, 10, -4 },
              { -1369, 10, -3 },
              { -54456, 10, -4 },
              { 10626, 10, -4 },
              { 80102, 10, -4 },
              { -57477, 10, -4 },
              { -67017, 10, -4 },
              { 2493, 10, -3 },
              { 12378, 10, -4 },
              { 19873, 10, -4 }
            },
            y {
              { -11508, 10, -4 },
              { 3195, 10, -4 },
              { -53413, 10, -4 },
              { 1882, 10, -3 },
              { 17619, 10, -4 },
              { 5418, 10, -4 },
              { 15858, 10, -4 },
              { 27242, 10, -4 },
              { 9187, 10, -4 },
              { 20558, 10, -4 },
              { 25217, 10, -4 },
              { 27827, 10, -4 },
              { 11237, 10, -4 },
              { 15345, 10, -4 },
              { 9255, 10, -4 },
              { -7253, 10, -4 },
              { 9024, 10, -4 },
              { -1594, 10, -3 },
              { 1949, 10, -4 },
              { -11903, 10, -4 },
              { 19546, 10, -4 },
              { -28528, 10, -4 },
              { 552, 10, -3 },
              { -32752, 10, -4 },
              { -24444, 10, -4 },
              { 23021, 10, -4 },
              { 16021, 10, -4 },
              { -45755, 10, -4 },
              { -50365, 10, -4 },
              { 9016, 10, -4 },
              { 25005, 10, -4 },
              { 3714, 10, -3 },
              { 28767, 10, -4 },
              { -721, 10, -4 },
              { 7716, 10, -4 },
              { 27379, 10, -4 },
              { 11397, 10, -4 },
              { 34765, 10, -4 },
              { 18901, 10, -4 },
              { 35263, 10, -4 },
              { 32879, 10, -4 },
              { 1612, 10, -4 },
              { 17515, 10, -4 },
              { 12016, 10, -4 },
              { 17918, 10, -4 },
              { 248, 10, -3 },
              { 18814, 10, -4 },
              { -6339, 10, -4 },
              { 25248, 10, -4 },
              { -35011, 10, -4 },
              { 134, 10, -4 },
              { -27328, 10, -4 },
              { 2198, 10, -4 },
              { 31164, 10, -4 },
              { 18684, 10, -4 },
              { -43546, 10, -4 },
              { -51115, 10, -4 },
              { -603, 10, -2 }
            },
            z {
              { -16526, 10, -4 },
              { -6721, 10, -4 },
              { -8111, 10, -4 },
              { -1565, 10, -4 },
              { -1194, 10, -4 },
              { 7533, 10, -4 },
              { -13731, 10, -4 },
              { 7528, 10, -4 },
              { -10284, 10, -4 },
              { 10976, 10, -4 },
              { -487, 10, -3 },
              { 7599, 10, -4 },
              { 2102, 10, -4 },
              { 15783, 10, -4 },
              { -10409, 10, -4 },
              { 5927, 10, -4 },
              { 2358, 10, -4 },
              { -4469, 10, -4 },
              { -8393, 10, -4 },
              { 14791, 10, -4 },
              { 7895, 10, -4 },
              { -5971, 10, -4 },
              { -13439, 10, -4 },
              { 2871, 10, -4 },
              { 13282, 10, -4 },
              { 2872, 10, -4 },
              { -7826, 10, -4 },
              { 117, 10, -3 },
              { 10819, 10, -4 },
              { -20121, 10, -4 },
              { -19537, 10, -4 },
              { 3133, 10, -4 },
              { 1709, 10, -3 },
              { -5905, 10, -4 },
              { -19861, 10, -4 },
              { 17393, 10, -4 },
              { 16756, 10, -4 },
              { -10031, 10, -4 },
              { -11837, 10, -4 },
              { 1414, 10, -3 },
              { 4176, 10, -4 },
              { 7188, 10, -4 },
              { 9091, 10, -4 },
              { 19936, 10, -4 },
              { 24632, 10, -4 },
              { -17641, 10, -4 },
              { -15299, 10, -4 },
              { 2356, 10, -3 },
              { 16478, 10, -4 },
              { -14166, 10, -4 },
              { -21816, 10, -4 },
              { 20552, 10, -4 },
              { -14847, 10, -4 },
              { 74, 10, -2 },
              { -11769, 10, -4 },
              { 10437, 10, -4 },
              { 20957, 10, -4 },
              { 7813, 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 "0006BB6100000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 88289, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 50779, 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 {
                  "10190108 129 18193280909319297235",
                  "10764073 3 17753364085851397643",
                  "10940486 97 18044945812136621380",
                  "11285246 1 17837462491495978807",
                  "11578080 2 16883057580057499825",
                  "12156800 1 15982527959576799591",
                  "12422481 6 17680961055883437145",
                  "12643181 29 18408605881978373276",
                  "14114207 22 18189047608293107174",
                  "14659021 117 17980748656568394600",
                  "14840074 17 18040711442243763608",
                  "14866123 147 18268155447008607731",
                  "15322534 239 18413106182221781430",
                  "15439362 3 18191023396592375221",
                  "15664445 248 17912651193928787975",
                  "15961568 22 17473543552161168066",
                  "16719943 64 18410294726989957334",
                  "167882 2 18192430779796259721",
                  "17627616 140 18266741281385613710",
                  "1813 80 17761483700244943795",
                  "19591789 44 17906166605856783059",
                  "20775438 99 16472582775116714751",
                  "20775530 9 17039794439654287566",
                  "21133410 230 17971221298109522707",
                  "21133665 82 18409735046023697806",
                  "21344244 246 18409726227801880071",
                  "21360443 120 18335144159160734870",
                  "22440779 20 16738642504052718826",
                  "23419403 2 17536632576026804523",
                  "23559900 14 18129938017892947472",
                  "249057 3 18187373155780859156",
                  "3383291 50 18340486789208126514",
                  "340366 18 18042127720320579252",
                  "38695281 34 18410570682701564587",
                  "4015057 19 17274825821758857304",
                  "4017518 198 18412269420115069502",
                  "404807 14 15548299838364182380",
                  "45266715 3 18341902848821455958",
                  "46194498 28 17828458312494718933",
                  "5265222 85 18334864943627778108",
                  "5385378 56 18266188240570948289",
                  "57307002 29 18191045550175782420",
                  "58260988 521 18043272291235604779",
                  "59755656 520 18408881858241859373",
                  "6669772 16 18340494373914500102",
                  "9709674 26 17910952770665243080"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 57397, 10, -2 },
                  { 114, 10, -1 },
                  { 596, 10, -2 },
                  { 145, 10, -2 },
                  { 1114, 10, -2 },
                  { 109, 10, -1 },
                  { 2, 10, -2 },
                  { -1071, 10, -2 },
                  { 442, 10, -2 },
                  { 219, 10, -2 },
                  { -102, 10, -2 },
                  { -18, 10, -2 },
                  { 4, 10, -2 },
                  { -105, 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 { 120496, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3244, 10, -1 }
              }
            }
          }
        },
        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 {
              2,
              37,
              1,
              66,
              62,
              51,
              47,
              27,
              18,
              46,
              23,
              58,
              52,
              4,
              43,
              5,
              19,
              38,
              3,
              56,
              65,
              55,
              59,
              49,
              8,
              50,
              53,
              57,
              26,
              42,
              48,
              16,
              31,
              13,
              12,
              20,
              64,
              17,
              11,
              32,
              21,
              44,
              63,
              29,
              39,
              28,
              36,
              45,
              6,
              33,
              14,
              9,
              22,
              40,
              54,
              61,
              24,
              34,
              15,
              10,
              30,
              25,
              7,
              35,
              41,
              60
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "36",
          "1 -0.2",
          "10 0.27",
          "11 0.27",
          "13 0.27",
          "14 0.37",
          "15 0.28",
          "16 0.1",
          "17 0.1",
          "18 0.1",
          "19 0.1",
          "2 -0.68",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.09",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.42",
          "29 0.06",
          "3 -0.57",
          "4 -0.81",
          "48 0.15",
          "49 0.15",
          "5 -0.81",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.4",
          "54 0.15",
          "55 0.15",
          "6 -0.57",
          "7 0.27",
          "8 0.27",
          "9 0.27"
        }
      },
      {
        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 { 86, 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 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 cation",
          "1 5 cation",
          "1 6 cation",
          "6 1 6 16 17 18 19 rings",
          "6 16 18 20 22 24 25 rings",
          "6 17 19 21 23 26 27 rings",
          "6 4 5 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}