PC-Compounds ::= {
  {
    id {
      id cid 22950201
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        n,
        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
      },
      charge {
        {
          aid 2,
          value -1
        },
        {
          aid 4,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        25
      },
      aid2 {
        8,
        9,
        19,
        19,
        6,
        7,
        8,
        18,
        24,
        25,
        9,
        11,
        10,
        26,
        27,
        12,
        13,
        19,
        28,
        29,
        14,
        30,
        16,
        31,
        15,
        32,
        15,
        33,
        35,
        17,
        34,
        20,
        21,
        22,
        23,
        22,
        36,
        23,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 12,
        ltop 8,
        lbottom 31,
        right 16,
        rtop 34,
        rbottom 17,
        parity opposite,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { -19459, 10, -4 },
              { -13652, 10, -4 },
              { -23823, 10, -4 },
              { -23787, 10, -4 },
              { 6508, 10, -3 },
              { -36262, 10, -4 },
              { -21732, 10, -4 },
              { -13852, 10, -4 },
              { -3587, 10, -3 },
              { -22327, 10, -4 },
              { -4843, 10, -3 },
              { -24, 10, -3 },
              { -476, 10, -2 },
              { -60155, 10, -4 },
              { -59733, 10, -4 },
              { 9982, 10, -4 },
              { 24297, 10, -4 },
              { 51385, 10, -4 },
              { -19613, 10, -4 },
              { 28581, 10, -4 },
              { 33558, 10, -4 },
              { 42124, 10, -4 },
              { 47102, 10, -4 },
              { 74796, 10, -4 },
              { 6963, 10, -3 },
              { -2914, 10, -3 },
              { -12171, 10, -4 },
              { -32224, 10, -4 },
              { -15072, 10, -4 },
              { -4914, 10, -3 },
              { 2052, 10, -4 },
              { -47356, 10, -4 },
              { -69717, 10, -4 },
              { 7937, 10, -4 },
              { -68981, 10, -4 },
              { 21773, 10, -4 },
              { 30394, 10, -4 },
              { 44965, 10, -4 },
              { 53907, 10, -4 },
              { 84973, 10, -4 },
              { 72807, 10, -4 },
              { 74881, 10, -4 },
              { 80481, 10, -4 },
              { 6738, 10, -3 },
              { 65109, 10, -4 }
            },
            y {
              { -23297, 10, -4 },
              { 45162, 10, -4 },
              { 40463, 10, -4 },
              { -89, 10, -4 },
              { 448, 10, -4 },
              { -5868, 10, -4 },
              { 13524, 10, -4 },
              { -7857, 10, -4 },
              { -18984, 10, -4 },
              { 23466, 10, -4 },
              { 22, 10, -3 },
              { -4355, 10, -4 },
              { -26537, 10, -4 },
              { -7277, 10, -4 },
              { -20439, 10, -4 },
              { -13121, 10, -4 },
              { -9596, 10, -4 },
              { -2927, 10, -4 },
              { 37771, 10, -4 },
              { 2294, 10, -4 },
              { -18151, 10, -4 },
              { 5629, 10, -4 },
              { -14816, 10, -4 },
              { -8441, 10, -4 },
              { 1278, 10, -3 },
              { 15967, 10, -4 },
              { 14382, 10, -4 },
              { 23261, 10, -4 },
              { 20752, 10, -4 },
              { 10463, 10, -4 },
              { 6153, 10, -4 },
              { -36785, 10, -4 },
              { -2774, 10, -4 },
              { -23632, 10, -4 },
              { -2607, 10, -3 },
              { 9148, 10, -4 },
              { -27453, 10, -4 },
              { 1496, 10, -3 },
              { -21797, 10, -4 },
              { -4457, 10, -4 },
              { -9789, 10, -4 },
              { -182, 10, -2 },
              { 13992, 10, -4 },
              { 12953, 10, -4 },
              { 21505, 10, -4 }
            },
            z {
              { 6327, 10, -4 },
              { 8539, 10, -4 },
              { -11393, 10, -4 },
              { -214, 10, -3 },
              { -32, 10, -3 },
              { -1461, 10, -4 },
              { -6628, 10, -4 },
              { 1591, 10, -4 },
              { 3108, 10, -4 },
              { 4885, 10, -4 },
              { -4847, 10, -4 },
              { 1802, 10, -4 },
              { 4478, 10, -4 },
              { -3495, 10, -4 },
              { 1093, 10, -4 },
              { -52, 10, -4 },
              { -118, 10, -4 },
              { -251, 10, -4 },
              { 21, 10, -3 },
              { 5786, 10, -4 },
              { -6087, 10, -4 },
              { 5719, 10, -4 },
              { -6154, 10, -4 },
              { -6375, 10, -4 },
              { 5784, 10, -4 },
              { -14329, 10, -4 },
              { -11947, 10, -4 },
              { 959, 10, -3 },
              { 12638, 10, -4 },
              { -8349, 10, -4 },
              { 3194, 10, -4 },
              { 8043, 10, -4 },
              { -6031, 10, -4 },
              { -1959, 10, -4 },
              { 2068, 10, -4 },
              { 10743, 10, -4 },
              { -10747, 10, -4 },
              { 10484, 10, -4 },
              { -10928, 10, -4 },
              { -5586, 10, -4 },
              { -17065, 10, -4 },
              { -1392, 10, -4 },
              { 4858, 10, -4 },
              { 16506, 10, -4 },
              { 936, 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 "015E313900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 791104, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 35644, 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 18340196514750287642",
                  "10050765 1 18194683670906710562",
                  "10411042 1 18265054824840693467",
                  "10595046 47 18334014969878941410",
                  "10670039 82 18408885101554058000",
                  "10937287 8 17617094707640334637",
                  "11059845 2 17541911236857579064",
                  "11101153 10 18337396040832636500",
                  "11315181 36 17603589663639548127",
                  "11578080 2 14834749906836867233",
                  "12107183 9 17613146378875753066",
                  "12166972 35 17749108941080565996",
                  "12236239 1 16877936148714797130",
                  "12516196 113 18411136982977740883",
                  "12788726 201 18261668203850204019",
                  "13073987 5 18336541626188096394",
                  "13383665 225 18265921110610829572",
                  "13402501 40 18341893030209523610",
                  "14068700 675 18187365471186892269",
                  "15131766 46 15767494383036454816",
                  "15338160 23 17632027355614274705",
                  "15419008 47 18131346436558529464",
                  "15961568 22 18337111271658143044",
                  "16087824 20 18337673006953568237",
                  "17844677 252 18410300190488856382",
                  "18336668 15 17967816080907257005",
                  "18608769 82 18341610455911115154",
                  "19611394 137 18044666531587551091",
                  "20238998 120 18341894126080636697",
                  "20721686 56 18264770037753036552",
                  "21033648 29 17845920875972116330",
                  "21033650 10 18119277007473810982",
                  "21049683 271 18269558414949474513",
                  "21236236 1 18341896251355783297",
                  "21267235 1 18262242226530409939",
                  "21304253 13 18342462573697393217",
                  "21304303 172 18272937120773647769",
                  "21315763 129 18411136918916734644",
                  "21344244 246 17836913865848982031",
                  "21792961 116 18060142008252368990",
                  "221357 26 18272087193378226400",
                  "2297311 6 18410577301051086319",
                  "23402539 116 18408600392346115575",
                  "23557571 272 18410575067662597095",
                  "23559900 14 18410288155199566171",
                  "23569943 247 16300054712215462178",
                  "23845131 108 17617670852292511049",
                  "249057 25 17821738217642326100",
                  "283562 15 18335420119821593131",
                  "3004659 81 17968373549822888662",
                  "335352 9 18408317805774397431",
                  "3545911 37 18410574007059382454",
                  "4073 2 18114466781473335434",
                  "445580 37 18261683601619021006",
                  "46194498 28 18131638889782533796",
                  "497634 4 17775293737470849811",
                  "5104073 3 18270394985027961746",
                  "5969126 39 18342731923595993639",
                  "59755656 215 18410294714047663414",
                  "7226269 152 18259982669979005091"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 49664, 10, -2 },
                  { 173, 10, -1 },
                  { 398, 10, -2 },
                  { 84, 10, -2 },
                  { 2302, 10, -2 },
                  { 639, 10, -2 },
                  { -2, 10, -2 },
                  { -639, 10, -2 },
                  { -112, 10, -2 },
                  { -53, 10, -1 },
                  { 2, 10, -1 },
                  { 8, 10, -2 },
                  { 17, 10, -2 },
                  { 138, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 1055399, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2789, 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 {
              1,
              9,
              4,
              13,
              6,
              11,
              12,
              2,
              3,
              5,
              7,
              8,
              10
            }
          }
        }
      }
    },
    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 -0.08",
          "10 -0.11",
          "11 -0.15",
          "12 -0.11",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.18",
          "17 0.03",
          "18 0.1",
          "19 0.91",
          "2 -0.9",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.37",
          "25 0.37",
          "3 -0.9",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.18",
          "5 -0.84",
          "6 0.33",
          "7 0.51",
          "8 0.33",
          "9 0.04"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 6, 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 {
          "7",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 cation",
          "3 2 3 19 anion",
          "5 1 4 6 8 9 rings",
          "6 17 18 20 21 22 23 rings",
          "6 6 9 11 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}