PC-Compounds ::= {
  {
    id {
      id cid 10174762
    },
    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
      },
      element {
        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,
        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,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        36,
        37,
        37,
        37,
        38,
        38,
        39,
        39,
        40
      },
      aid2 {
        14,
        10,
        11,
        12,
        7,
        13,
        14,
        14,
        15,
        52,
        26,
        28,
        27,
        30,
        8,
        9,
        41,
        10,
        42,
        43,
        11,
        44,
        45,
        46,
        47,
        48,
        49,
        16,
        50,
        51,
        15,
        17,
        18,
        19,
        20,
        21,
        53,
        22,
        54,
        23,
        55,
        24,
        56,
        22,
        57,
        58,
        25,
        59,
        25,
        60,
        26,
        27,
        29,
        30,
        31,
        34,
        35,
        32,
        33,
        61,
        36,
        62,
        36,
        37,
        38,
        63,
        39,
        64,
        65,
        66,
        67,
        68,
        40,
        69,
        40,
        70,
        71
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 4871, 10, -3 },
              { 21436, 10, -4 },
              { 57569, 10, -4 },
              { 69503, 10, -4 },
              { -49787, 10, -4 },
              { -53145, 10, -4 },
              { 47247, 10, -4 },
              { 45536, 10, -4 },
              { 33962, 10, -4 },
              { 33931, 10, -4 },
              { 22746, 10, -4 },
              { 10348, 10, -4 },
              { 69384, 10, -4 },
              { 57374, 10, -4 },
              { 76667, 10, -4 },
              { -2774, 10, -4 },
              { 7406, 10, -3 },
              { 88877, 10, -4 },
              { -6023, 10, -4 },
              { -11437, 10, -4 },
              { 86444, 10, -4 },
              { 93769, 10, -4 },
              { -18183, 10, -4 },
              { -23597, 10, -4 },
              { -26969, 10, -4 },
              { -3958, 10, -3 },
              { -41211, 10, -4 },
              { -61801, 10, -4 },
              { -30562, 10, -4 },
              { -63501, 10, -4 },
              { -72752, 10, -4 },
              { -76091, 10, -4 },
              { -85309, 10, -4 },
              { -28107, 10, -4 },
              { -22691, 10, -4 },
              { -86985, 10, -4 },
              { -96853, 10, -4 },
              { -17823, 10, -4 },
              { -12408, 10, -4 },
              { -9975, 10, -4 },
              { 50106, 10, -4 },
              { 43681, 10, -4 },
              { 54789, 10, -4 },
              { 31067, 10, -4 },
              { 34991, 10, -4 },
              { 36407, 10, -4 },
              { 32779, 10, -4 },
              { 13644, 10, -4 },
              { 24763, 10, -4 },
              { 12327, 10, -4 },
              { 932, 10, -3 },
              { 72547, 10, -4 },
              { 6859, 10, -3 },
              { 94489, 10, -4 },
              { 612, 10, -4 },
              { -8931, 10, -4 },
              { 90512, 10, -4 },
              { 103363, 10, -4 },
              { -20678, 10, -4 },
              { -30337, 10, -4 },
              { -71449, 10, -4 },
              { -77544, 10, -4 },
              { -34134, 10, -4 },
              { -24455, 10, -4 },
              { -96663, 10, -4 },
              { -106368, 10, -4 },
              { -96263, 10, -4 },
              { -96975, 10, -4 },
              { -15926, 10, -4 },
              { -6292, 10, -4 },
              { -1965, 10, -4 }
            },
            y {
              { 6252, 10, -4 },
              { 22358, 10, -4 },
              { 2942, 10, -4 },
              { -4294, 10, -4 },
              { 11246, 10, -4 },
              { -16331, 10, -4 },
              { 8773, 10, -4 },
              { 23633, 10, -4 },
              { 1428, 10, -4 },
              { 29687, 10, -4 },
              { 8213, 10, -4 },
              { 2857, 10, -3 },
              { -29, 10, -2 },
              { 2207, 10, -4 },
              { -7326, 10, -4 },
              { 21808, 10, -4 },
              { -4562, 10, -4 },
              { -13578, 10, -4 },
              { 18629, 10, -4 },
              { 1885, 10, -3 },
              { -1089, 10, -3 },
              { -15348, 10, -4 },
              { 12367, 10, -4 },
              { 12587, 10, -4 },
              { 9346, 10, -4 },
              { 2844, 10, -4 },
              { -10736, 10, -4 },
              { 585, 10, -3 },
              { -20152, 10, -4 },
              { -8115, 10, -4 },
              { 14056, 10, -4 },
              { -13356, 10, -4 },
              { 871, 10, -3 },
              { -24603, 10, -4 },
              { -24839, 10, -4 },
              { -5055, 10, -4 },
              { 17733, 10, -4 },
              { -337, 10, -2 },
              { -33937, 10, -4 },
              { -38367, 10, -4 },
              { 7914, 10, -4 },
              { 25231, 10, -4 },
              { 29038, 10, -4 },
              { 1022, 10, -4 },
              { -8983, 10, -4 },
              { 29724, 10, -4 },
              { 40144, 10, -4 },
              { 2483, 10, -4 },
              { 7235, 10, -4 },
              { 28517, 10, -4 },
              { 39082, 10, -4 },
              { -6426, 10, -4 },
              { -1211, 10, -4 },
              { -16995, 10, -4 },
              { 21017, 10, -4 },
              { 21331, 10, -4 },
              { -12409, 10, -4 },
              { -2023, 10, -3 },
              { 9935, 10, -4 },
              { 10303, 10, -4 },
              { 24866, 10, -4 },
              { -24138, 10, -4 },
              { -21067, 10, -4 },
              { -21488, 10, -4 },
              { -9477, 10, -4 },
              { 12873, 10, -4 },
              { 26816, 10, -4 },
              { 20581, 10, -4 },
              { -37148, 10, -4 },
              { -37569, 10, -4 },
              { -45448, 10, -4 }
            },
            z {
              { -26927, 10, -4 },
              { 54, 10, -2 },
              { -5109, 10, -4 },
              { -22964, 10, -4 },
              { -1026, 10, -4 },
              { -153, 10, -3 },
              { 3095, 10, -4 },
              { -52, 10, -4 },
              { 1278, 10, -4 },
              { 7865, 10, -4 },
              { 9161, 10, -4 },
              { 12641, 10, -4 },
              { -358, 10, -4 },
              { -19301, 10, -4 },
              { -11384, 10, -4 },
              { 9682, 10, -4 },
              { 12511, 10, -4 },
              { -10145, 10, -4 },
              { -3431, 10, -4 },
              { 20114, 10, -4 },
              { 14027, 10, -4 },
              { 2825, 10, -4 },
              { -6168, 10, -4 },
              { 17376, 10, -4 },
              { 4234, 10, -4 },
              { 1399, 10, -4 },
              { 1155, 10, -4 },
              { -3732, 10, -4 },
              { 3697, 10, -4 },
              { -3987, 10, -4 },
              { -6325, 10, -4 },
              { -6826, 10, -4 },
              { -9156, 10, -4 },
              { 16703, 10, -4 },
              { -6842, 10, -4 },
              { -9406, 10, -4 },
              { -11892, 10, -4 },
              { 1916, 10, -3 },
              { -4383, 10, -4 },
              { 8618, 10, -4 },
              { 1364, 10, -3 },
              { -10742, 10, -4 },
              { 2303, 10, -4 },
              { -9293, 10, -4 },
              { 4586, 10, -4 },
              { 18563, 10, -4 },
              { 4762, 10, -4 },
              { 7108, 10, -4 },
              { 19915, 10, -4 },
              { 23445, 10, -4 },
              { 9641, 10, -4 },
              { -32383, 10, -4 },
              { 21235, 10, -4 },
              { -18759, 10, -4 },
              { -11695, 10, -4 },
              { 30389, 10, -4 },
              { 23993, 10, -4 },
              { 4333, 10, -4 },
              { -16471, 10, -4 },
              { 25599, 10, -4 },
              { -6149, 10, -4 },
              { -7059, 10, -4 },
              { 25036, 10, -4 },
              { -17036, 10, -4 },
              { -11603, 10, -4 },
              { -948, 10, -3 },
              { -5798, 10, -4 },
              { -22459, 10, -4 },
              { 29283, 10, -4 },
              { -1259, 10, -3 },
              { 10532, 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 "009B412A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1322216, 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 { 61043, 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 9727635003240956020",
                  "10369192 42 13190336872811606497",
                  "10483366 6 18408884027311120163",
                  "10674148 151 18409160017667497225",
                  "10864689 126 18409164432925376419",
                  "10917259 69 18129102226527633921",
                  "11017883 126 17603588509142912014",
                  "11146851 88 18413671314303308878",
                  "11273773 46 18413109472430422275",
                  "12202916 173 18060421313263222094",
                  "12758862 65 17704352183144736626",
                  "13811026 1 18202281420064363127",
                  "14117953 113 18411976953472548244",
                  "15230672 131 18261105283903869083",
                  "15274700 259 17969206873143548919",
                  "15320294 125 18261099757019813798",
                  "15320295 40 17704352164841377096",
                  "15347590 135 11959734854158921757",
                  "15351339 4 18338515227241151563",
                  "15510800 12 17989216940923109622",
                  "15530120 55 17098358672572576886",
                  "1577012 14 12251902624489406936",
                  "15890870 6 18408603647731118998",
                  "18393751 57 9367352521972470433",
                  "18603816 31 17988351659120241695",
                  "19315958 150 18270115867418980337",
                  "19841028 212 18271522083109399312",
                  "20105231 36 18114749330681792179",
                  "2026 5 18202563951682683166",
                  "20505436 4 11818995197204598320",
                  "21133410 230 17678762209518455019",
                  "23559900 14 18127686235417114217",
                  "23569917 315 18265614467933385319",
                  "24893992 56 18409166654162375071",
                  "249057 3 18334574655040078304",
                  "32027 91 18200313358918351464",
                  "3383291 50 17989489636333189151",
                  "439807 62 18407759231928400844",
                  "45266715 3 18342464698868071567",
                  "4874694 18 18270111452815007736",
                  "5265222 85 18262238949470109773",
                  "58902169 19 17385449843103318614",
                  "6081469 158 18334574633380638972",
                  "6126387 218 16271928182405779921",
                  "6138700 20 18342174484280908451",
                  "6371380 46 18409727391621595955",
                  "9962374 69 16988549243299175260"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 79241, 10, -2 },
                  { 3024, 10, -2 },
                  { 365, 10, -2 },
                  { 173, 10, -2 },
                  { 1522, 10, -2 },
                  { 188, 10, -2 },
                  { 19, 10, -2 },
                  { 408, 10, -2 },
                  { 1286, 10, -2 },
                  { -159, 10, -2 },
                  { -15, 10, -1 },
                  { 186, 10, -2 },
                  { 6, 10, -2 },
                  { 118, 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 { 1778797, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 416, 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,
              11,
              55,
              36,
              44,
              50,
              47,
              53,
              43,
              24,
              21,
              49,
              41,
              56,
              34,
              54,
              10,
              30,
              20,
              23,
              38,
              45,
              35,
              3,
              51,
              15,
              12,
              2,
              18,
              32,
              48,
              31,
              19,
              8,
              39,
              16,
              52,
              33,
              42,
              27,
              5,
              29,
              14,
              22,
              26,
              46,
              25,
              13,
              9,
              17,
              7,
              37,
              40,
              28,
              4,
              6
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "53",
          "1 -0.57",
          "10 0.27",
          "11 0.27",
          "12 0.41",
          "13 0.12",
          "14 0.69",
          "15 0.12",
          "16 -0.14",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.81",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "26 0.31",
          "27 0.31",
          "28 0.31",
          "3 -0.48",
          "30 0.31",
          "31 -0.15",
          "32 -0.15",
          "33 -0.14",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "37 0.14",
          "38 -0.15",
          "39 -0.15",
          "4 -0.55",
          "40 -0.15",
          "5 -0.62",
          "52 0.37",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.62",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "69 0.15",
          "7 0.3",
          "70 0.15",
          "71 0.15"
        }
      },
      {
        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 { 62, 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 cation",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "5 3 4 13 14 15 rings",
          "6 13 15 17 18 21 22 rings",
          "6 16 19 20 23 24 25 rings",
          "6 2 7 8 9 10 11 rings",
          "6 28 30 31 32 33 36 rings",
          "6 29 34 35 38 39 40 rings",
          "6 5 6 26 27 28 30 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 2
    }
  }
}