PC-Compounds ::= {
  {
    id {
      id cid 22958398
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        15,
        15,
        15,
        16,
        16,
        16,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        29,
        29,
        29,
        30,
        30,
        30
      },
      aid2 {
        11,
        17,
        12,
        18,
        13,
        41,
        14,
        42,
        13,
        14,
        23,
        29,
        24,
        30,
        17,
        18,
        12,
        13,
        31,
        14,
        32,
        17,
        19,
        21,
        18,
        20,
        22,
        23,
        33,
        24,
        34,
        25,
        35,
        26,
        36,
        27,
        28,
        27,
        37,
        28,
        38,
        39,
        40,
        43,
        44,
        45,
        46,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 1,
        top 12,
        bottom 13,
        below 31,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 2,
        top 11,
        bottom 14,
        below 32,
        parity clockwise,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 10762, 10, -4 },
              { -17661, 10, -4 },
              { 261, 10, -4 },
              { -6214, 10, -4 },
              { -572, 10, -4 },
              { -5813, 10, -4 },
              { 63717, 10, -4 },
              { -29232, 10, -4 },
              { 27268, 10, -4 },
              { -34217, 10, -4 },
              { 3072, 10, -4 },
              { -9854, 10, -4 },
              { 83, 10, -3 },
              { -7204, 10, -4 },
              { 29717, 10, -4 },
              { -36867, 10, -4 },
              { 22692, 10, -4 },
              { -29691, 10, -4 },
              { 43516, 10, -4 },
              { -29516, 10, -4 },
              { 22232, 10, -4 },
              { -50667, 10, -4 },
              { 50114, 10, -4 },
              { -36258, 10, -4 },
              { 28829, 10, -4 },
              { -57409, 10, -4 },
              { 4277, 10, -3 },
              { -50206, 10, -4 },
              { 70602, 10, -4 },
              { -14999, 10, -4 },
              { 8953, 10, -4 },
              { -15634, 10, -4 },
              { 4872, 10, -3 },
              { -18702, 10, -4 },
              { 11372, 10, -4 },
              { -56385, 10, -4 },
              { 23111, 10, -4 },
              { -68268, 10, -4 },
              { 47853, 10, -4 },
              { -55514, 10, -4 },
              { -131, 10, -3 },
              { -4366, 10, -4 },
              { 68438, 10, -4 },
              { 68631, 10, -4 },
              { 81324, 10, -4 },
              { -11332, 10, -4 },
              { -11049, 10, -4 },
              { -11255, 10, -4 }
            },
            y {
              { -10805, 10, -4 },
              { -10999, 10, -4 },
              { -30945, 10, -4 },
              { -37319, 10, -4 },
              { -8341, 10, -4 },
              { -14993, 10, -4 },
              { 1446, 10, -3 },
              { 36454, 10, -4 },
              { -15038, 10, -4 },
              { -18762, 10, -4 },
              { -21675, 10, -4 },
              { -22553, 10, -4 },
              { -19332, 10, -4 },
              { -2435, 10, -3 },
              { 2964, 10, -4 },
              { 2183, 10, -4 },
              { -8589, 10, -4 },
              { -10341, 10, -4 },
              { 3167, 10, -4 },
              { 13449, 10, -4 },
              { 13144, 10, -4 },
              { 217, 10, -3 },
              { 14022, 10, -4 },
              { 25214, 10, -4 },
              { 23998, 10, -4 },
              { 13932, 10, -4 },
              { 24439, 10, -4 },
              { 25455, 10, -4 },
              { 3479, 10, -4 },
              { 3551, 10, -3 },
              { -30837, 10, -4 },
              { -31193, 10, -4 },
              { -5212, 10, -4 },
              { 12884, 10, -4 },
              { 13107, 10, -4 },
              { -6745, 10, -4 },
              { 32126, 10, -4 },
              { 14119, 10, -4 },
              { 32927, 10, -4 },
              { 34587, 10, -4 },
              { -29374, 10, -4 },
              { -38191, 10, -4 },
              { 2707, 10, -4 },
              { -5885, 10, -4 },
              { 5491, 10, -4 },
              { 33322, 10, -4 },
              { 45342, 10, -4 },
              { 28378, 10, -4 }
            },
            z {
              { -732, 10, -4 },
              { -131, 10, -4 },
              { -27588, 10, -4 },
              { 21067, 10, -4 },
              { -25779, 10, -4 },
              { 25048, 10, -4 },
              { 5034, 10, -4 },
              { -6661, 10, -4 },
              { -16211, 10, -4 },
              { 13853, 10, -4 },
              { -5735, 10, -4 },
              { 2394, 10, -4 },
              { -20577, 10, -4 },
              { 17261, 10, -4 },
              { -769, 10, -4 },
              { 2774, 10, -4 },
              { -6904, 10, -4 },
              { 6255, 10, -4 },
              { -806, 10, -4 },
              { -303, 10, -4 },
              { 4776, 10, -4 },
              { 272, 10, -3 },
              { 4955, 10, -4 },
              { -3577, 10, -4 },
              { 10536, 10, -4 },
              { -552, 10, -4 },
              { 10625, 10, -4 },
              { -3702, 10, -4 },
              { -932, 10, -4 },
              { -6339, 10, -4 },
              { -4332, 10, -4 },
              { -1151, 10, -4 },
              { -5305, 10, -4 },
              { 89, 10, -4 },
              { 4711, 10, -4 },
              { 5119, 10, -4 },
              { 1492, 10, -3 },
              { -659, 10, -4 },
              { 15116, 10, -4 },
              { -6249, 10, -4 },
              { -37143, 10, -4 },
              { 30661, 10, -4 },
              { -11642, 10, -4 },
              { 4397, 10, -4 },
              { 17, 10, -4 },
              { 3749, 10, -4 },
              { -9097, 10, -4 },
              { -13763, 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 "015E513E00000005"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 981588, 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 { 61023, 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 {
                  "11552529 35 17463127195658451426",
                  "11582403 64 18341888593324171011",
                  "11725454 13 18342738528702352267",
                  "11763715 3 17255975992065176542",
                  "12128747 34 18261115136864859514",
                  "12596602 18 16298959765140797384",
                  "12633257 1 17313103098391232652",
                  "13103583 49 15068345618137875785",
                  "13402501 40 18413106160473151481",
                  "13583140 156 18197789997450694082",
                  "13911987 19 17346602988506750786",
                  "13965767 371 17241884285986624611",
                  "14739800 52 18261383404236334419",
                  "15238133 3 18114470041331575884",
                  "15961568 22 18409729543485270181",
                  "17980427 26 18190445091556345254",
                  "20567600 254 18261103059305656893",
                  "21033648 144 18272380762635066287",
                  "21033648 29 18187662283613194195",
                  "21475661 188 18410291406389419884",
                  "21756936 100 18336254743504408842",
                  "21859007 373 18343292674874975104",
                  "2838139 119 18343295985365903469",
                  "3298306 158 18272083903101293112",
                  "376196 1 18341892961500472883",
                  "4046055 25 16981224481344427030",
                  "44802255 64 18058738030413634502",
                  "46194498 28 17843966940788463159",
                  "469060 322 16758869231605453058",
                  "508706 21 18340479088167948400",
                  "550186 7 18335711554368358510",
                  "5951187 136 17406831783694202877",
                  "59755656 520 18040990756872822330",
                  "9981440 41 18040721338238531835"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 55869, 10, -2 },
                  { 1251, 10, -2 },
                  { 433, 10, -2 },
                  { 182, 10, -2 },
                  { 974, 10, -2 },
                  { 31, 10, -2 },
                  { -42, 10, -2 },
                  { 1084, 10, -2 },
                  { 137, 10, -2 },
                  { -247, 10, -2 },
                  { 5, 10, -2 },
                  { 0, 10, 0 },
                  { -205, 10, -2 },
                  { 239, 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 { 1195881, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3063, 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 {
              5,
              71,
              78,
              60,
              39,
              79,
              20,
              111,
              32,
              58,
              53,
              40,
              114,
              104,
              118,
              18,
              100,
              122,
              35,
              102,
              70,
              29,
              80,
              112,
              121,
              50,
              77,
              120,
              107,
              13,
              16,
              2,
              1,
              84,
              113,
              91,
              82,
              28,
              23,
              63,
              110,
              43,
              119,
              6,
              42,
              75,
              59,
              93,
              37,
              56,
              17,
              69,
              88,
              103,
              96,
              81,
              34,
              101,
              12,
              52,
              54,
              72,
              98,
              106,
              66,
              19,
              89,
              117,
              95,
              115,
              3,
              108,
              90,
              21,
              116,
              97,
              74,
              11,
              47,
              36,
              57,
              4,
              76,
              86,
              7,
              45,
              64,
              65,
              38,
              22,
              94,
              25,
              92,
              99,
              46,
              27,
              85,
              15,
              109,
              87,
              62,
              105,
              67,
              14,
              33,
              73,
              68,
              49,
              83,
              8,
              51,
              30,
              44,
              41,
              55,
              10,
              24,
              61,
              26,
              48,
              31,
              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 {
          "40",
          "1 -0.43",
          "10 -0.57",
          "11 0.34",
          "12 0.34",
          "13 0.66",
          "14 0.66",
          "15 0.09",
          "16 0.09",
          "17 0.63",
          "18 0.63",
          "19 -0.15",
          "2 -0.43",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 0.08",
          "24 0.08",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.28",
          "3 -0.65",
          "30 0.28",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.65",
          "40 0.15",
          "41 0.5",
          "42 0.5",
          "5 -0.57",
          "6 -0.57",
          "7 -0.36",
          "8 -0.36",
          "9 -0.57"
        }
      },
      {
        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 { 11, 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 {
          "12",
          "1 10 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "3 3 5 13 anion",
          "3 4 6 14 anion",
          "6 15 19 21 23 25 27 rings",
          "6 16 20 22 24 26 28 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}