PC-Compounds ::= {
  {
    id {
      id cid 53812189
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        19
      },
      aid2 {
        9,
        12,
        11,
        29,
        13,
        33,
        17,
        35,
        9,
        14,
        16,
        15,
        16,
        14,
        19,
        30,
        18,
        19,
        10,
        20,
        11,
        21,
        22,
        12,
        23,
        13,
        24,
        25,
        26,
        15,
        17,
        27,
        18,
        28,
        31,
        32,
        34
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 1,
        top 10,
        bottom 5,
        below 20,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 2,
        top 10,
        bottom 12,
        below 23,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 1,
        top 11,
        bottom 13,
        below 24,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 4,
        top 15,
        bottom 18,
        below 28,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -22815, 10, -4 },
              { -40184, 10, -4 },
              { -47831, 10, -4 },
              { 41242, 10, -4 },
              { 397, 10, -4 },
              { 13587, 10, -4 },
              { 16263, 10, -4 },
              { 40698, 10, -4 },
              { -12346, 10, -4 },
              { -17794, 10, -4 },
              { -32594, 10, -4 },
              { -3476, 10, -3 },
              { -46791, 10, -4 },
              { 13215, 10, -4 },
              { 21221, 10, -4 },
              { 1133, 10, -4 },
              { 36048, 10, -4 },
              { 42198, 10, -4 },
              { 29112, 10, -4 },
              { -10194, 10, -4 },
              { -13399, 10, -4 },
              { -15871, 10, -4 },
              { -34868, 10, -4 },
              { -35708, 10, -4 },
              { -45612, 10, -4 },
              { -56018, 10, -4 },
              { -7645, 10, -4 },
              { 39393, 10, -4 },
              { -37487, 10, -4 },
              { 8795, 10, -4 },
              { 52995, 10, -4 },
              { 38345, 10, -4 },
              { -55588, 10, -4 },
              { 28884, 10, -4 },
              { 37739, 10, -4 }
            },
            y {
              { 5105, 10, -4 },
              { -1531, 10, -3 },
              { 16456, 10, -4 },
              { 3079, 10, -4 },
              { 3207, 10, -4 },
              { 1946, 10, -3 },
              { -13049, 10, -4 },
              { -12147, 10, -4 },
              { -4087, 10, -4 },
              { -1239, 10, -3 },
              { -12539, 10, -4 },
              { 1617, 10, -4 },
              { 2963, 10, -4 },
              { -1055, 10, -4 },
              { 9046, 10, -4 },
              { 15634, 10, -4 },
              { 9221, 10, -4 },
              { 2462, 10, -4 },
              { -17674, 10, -4 },
              { -10203, 10, -4 },
              { -22404, 10, -4 },
              { -7651, 10, -4 },
              { -19982, 10, -4 },
              { 8736, 10, -4 },
              { -3241, 10, -4 },
              { 159, 10, -4 },
              { 21384, 10, -4 },
              { 19668, 10, -4 },
              { -24073, 10, -4 },
              { -19713, 10, -4 },
              { 4396, 10, -4 },
              { 6876, 10, -4 },
              { 17032, 10, -4 },
              { -28619, 10, -4 },
              { 7964, 10, -4 }
            },
            z {
              { 6857, 10, -4 },
              { -17018, 10, -4 },
              { 13062, 10, -4 },
              { -1525, 10, -3 },
              { -3, 10, -2 },
              { -7887, 10, -4 },
              { 6854, 10, -4 },
              { 936, 10, -3 },
              { 3098, 10, -4 },
              { -8453, 10, -4 },
              { -5438, 10, -4 },
              { -343, 10, -4 },
              { 8818, 10, -4 },
              { 1586, 10, -4 },
              { -3178, 10, -4 },
              { -6005, 10, -4 },
              { -3477, 10, -4 },
              { 8823, 10, -4 },
              { 889, 10, -3 },
              { 11925, 10, -4 },
              { -889, 10, -3 },
              { -18164, 10, -4 },
              { 2287, 10, -4 },
              { -8644, 10, -4 },
              { 17764, 10, -4 },
              { 3646, 10, -4 },
              { -8617, 10, -4 },
              { -3571, 10, -4 },
              { -20254, 10, -4 },
              { 8665, 10, -4 },
              { 8701, 10, -4 },
              { 18102, 10, -4 },
              { 18897, 10, -4 },
              { 1025, 10, -3 },
              { -22897, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "03351BDD00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 396124, 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 { 66016, 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 {
                  "10062212 137 18342735243542682351",
                  "11471102 20 17968088755195180326",
                  "11578080 2 18054472968305548745",
                  "11796584 16 16773530892781047478",
                  "12236239 1 18413953888295742643",
                  "12500047 106 16988561312225270815",
                  "12553582 1 18260267455974554884",
                  "12670546 56 18272361005832801873",
                  "13167823 11 18342738550372094655",
                  "13583140 156 15267334128425656982",
                  "13675066 3 18186519886816140929",
                  "13760787 5 17967813864297781020",
                  "14004511 7 18342176678682110057",
                  "14251717 144 18187635934184141866",
                  "14576447 43 18265604566756719590",
                  "15375462 189 18334292058955272432",
                  "16945 1 18113900511319536220",
                  "1813 80 17822582594620968462",
                  "18186145 218 18114463482341696804",
                  "19026448 4 16487258789476613132",
                  "200 152 18339067294227180407",
                  "20281475 54 18186800309230302382",
                  "20645477 70 17458345226030453290",
                  "21065201 7 17275107244989770359",
                  "21267235 1 18187934932711712514",
                  "2255824 54 18189618426726828276",
                  "22646028 1 18412821417110113887",
                  "23175994 123 16877661258170494525",
                  "23402539 116 17561362872931466333",
                  "23557571 272 16558757849283391759",
                  "23559900 14 16917360216418243260",
                  "23598291 2 18411131420694321391",
                  "474 4 18046062928539865852",
                  "5104073 3 18410008866302895299",
                  "5281201 14 15864070974809891574",
                  "573450 72 18131063844689555555",
                  "633830 44 18263938781213427908",
                  "7064713 232 18131057213033554746",
                  "7495541 125 15140970573039616852",
                  "77492 1 18341894121157362947",
                  "84936 182 17981328103233341320",
                  "9862522 239 18196089946305152773",
                  "9981440 41 17257082100520262553"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 34761, 10, -2 },
                  { 973, 10, -2 },
                  { 176, 10, -2 },
                  { 122, 10, -2 },
                  { 364, 10, -2 },
                  { 0, 10, 0 },
                  { -18, 10, -2 },
                  { 22, 10, -2 },
                  { 144, 10, -2 },
                  { -21, 10, -2 },
                  { -6, 10, -2 },
                  { 46, 10, -2 },
                  { 1, 10, -1 },
                  { -199, 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 { 740628, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1916, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              22,
              36,
              27,
              25,
              31,
              32,
              6,
              23,
              12,
              34,
              28,
              17,
              15,
              10,
              29,
              14,
              3,
              30,
              5,
              33,
              35,
              21,
              20,
              2,
              26,
              18,
              11,
              7,
              4,
              16,
              8,
              24,
              19,
              13,
              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 {
          "24",
          "1 -0.56",
          "11 0.28",
          "12 0.28",
          "13 0.28",
          "14 -0.07",
          "15 0.05",
          "16 0.04",
          "17 0.46",
          "18 0.25",
          "19 0.44",
          "2 -0.68",
          "27 0.15",
          "29 0.4",
          "3 -0.68",
          "30 0.4",
          "33 0.4",
          "34 0.06",
          "35 0.4",
          "4 -0.68",
          "5 0.05",
          "6 -0.57",
          "7 -0.53",
          "8 -0.7",
          "9 0.54"
        }
      },
      {
        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 { 36, 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 {
          "13",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 7 donor",
          "3 5 6 16 cation",
          "3 7 8 19 cation",
          "5 1 9 10 11 12 rings",
          "5 5 6 14 15 16 rings",
          "7 7 8 14 15 17 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 4,
      atom-chiral-def 3,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}