PC-Compounds ::= {
  {
    id {
      id cid 60032799
    },
    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
      },
      element {
        o,
        o,
        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
      },
      charge {
        {
          aid 1,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        11,
        11,
        11,
        12,
        12,
        12
      },
      aid2 {
        10,
        10,
        4,
        6,
        7,
        8,
        5,
        10,
        13,
        9,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        11,
        25,
        26,
        12,
        27,
        28,
        29,
        30,
        31
      },
      order {
        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
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 3,
        top 5,
        bottom 10,
        below 13,
        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
        },
        conformers {
          {
            x {
              { 558, 10, -3 },
              { 3791, 10, -4 },
              { 18517, 10, -4 },
              { 4974, 10, -4 },
              { -7541, 10, -4 },
              { 30355, 10, -4 },
              { 20627, 10, -4 },
              { 19219, 10, -4 },
              { -21003, 10, -4 },
              { 4737, 10, -4 },
              { -33122, 10, -4 },
              { -46134, 10, -4 },
              { 4109, 10, -4 },
              { -7483, 10, -4 },
              { -7349, 10, -4 },
              { 29352, 10, -4 },
              { 31048, 10, -4 },
              { 39901, 10, -4 },
              { 1211, 10, -3 },
              { 29226, 10, -4 },
              { 23073, 10, -4 },
              { 12109, 10, -4 },
              { 29189, 10, -4 },
              { 17011, 10, -4 },
              { -21302, 10, -4 },
              { -21768, 10, -4 },
              { -33154, 10, -4 },
              { -32474, 10, -4 },
              { -46534, 10, -4 },
              { -54677, 10, -4 },
              { -47212, 10, -4 }
            },
            y {
              { 167, 10, -2 },
              { 23067, 10, -4 },
              { -7216, 10, -4 },
              { -119, 10, -4 },
              { -736, 10, -3 },
              { 547, 10, -4 },
              { -7243, 10, -4 },
              { -218, 10, -2 },
              { -1264, 10, -4 },
              { 14672, 10, -4 },
              { -821, 10, -3 },
              { -1774, 10, -4 },
              { -141, 10, -4 },
              { -17805, 10, -4 },
              { -7523, 10, -4 },
              { 1098, 10, -4 },
              { 10784, 10, -4 },
              { -437, 10, -3 },
              { -11365, 10, -4 },
              { -1358, 10, -3 },
              { 2603, 10, -4 },
              { -28218, 10, -4 },
              { -26075, 10, -4 },
              { -22406, 10, -4 },
              { 9333, 10, -4 },
              { -1676, 10, -4 },
              { -18809, 10, -4 },
              { -7723, 10, -4 },
              { 8766, 10, -4 },
              { -6889, 10, -4 },
              { -2366, 10, -4 }
            },
            z {
              { 12696, 10, -4 },
              { -9158, 10, -4 },
              { -818, 10, -4 },
              { -4333, 10, -4 },
              { 1117, 10, -4 },
              { -7014, 10, -4 },
              { 14494, 10, -4 },
              { -5719, 10, -4 },
              { -3144, 10, -4 },
              { 264, 10, -4 },
              { 3081, 10, -4 },
              { -1466, 10, -4 },
              { -15301, 10, -4 },
              { -2184, 10, -4 },
              { 1207, 10, -3 },
              { -17912, 10, -4 },
              { -3188, 10, -4 },
              { -4809, 10, -4 },
              { 19964, 10, -4 },
              { 17047, 10, -4 },
              { 18559, 10, -4 },
              { -42, 10, -3 },
              { -4142, 10, -4 },
              { -16431, 10, -4 },
              { -356, 10, -4 },
              { -1408, 10, -3 },
              { 292, 10, -4 },
              { 14011, 10, -4 },
              { 1464, 10, -4 },
              { 3078, 10, -4 },
              { -12343, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0394071F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2729, 10, -2 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 30503, 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 {
                  "10130415 120 18187360996015579195",
                  "10219947 1 18060142037335925855",
                  "12725867 57 18342175557242069148",
                  "12932764 1 17458614662493505095",
                  "13922767 16 18341887502992496577",
                  "14252887 29 18411142419852410995",
                  "14648413 74 17970918988266732265",
                  "14993402 34 18131078146577262623",
                  "15477762 27 18411983585287389647",
                  "15501101 241 18060131024997444410",
                  "161256 15 18410849975592523148",
                  "16945 1 18058997454252520298",
                  "20201158 50 18408046216778582843",
                  "20339313 130 18334583451401878957",
                  "20559304 39 18130794490242234705",
                  "20645477 70 18335980982521388647",
                  "20653091 64 18335988665568716505",
                  "20708731 107 18337680835512416791",
                  "20711985 344 17973449793081544442",
                  "20820808 20 17676778689844782252",
                  "20871998 22 18339078177183866662",
                  "21524375 3 17396698061245090901",
                  "23526113 38 17968101914795958883",
                  "23552333 60 17895194368410509146",
                  "2748010 2 18197208144580779286",
                  "7364860 26 18268994361321352517",
                  "81228 2 18120096074152162217"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 23522, 10, -2 },
                  { 573, 10, -2 },
                  { 19, 10, -1 },
                  { 105, 10, -2 },
                  { 778, 10, -2 },
                  { 61, 10, -2 },
                  { -3, 10, -1 },
                  { -192, 10, -2 },
                  { 3, 10, -1 },
                  { -101, 10, -2 },
                  { 22, 10, -2 },
                  { -59, 10, -2 },
                  { 11, 10, -2 },
                  { 1, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 439747, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1482, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              24,
              26,
              7,
              23,
              16,
              8,
              17,
              30,
              27,
              28,
              10,
              22,
              29,
              11,
              19,
              20,
              25,
              6,
              14,
              21,
              18,
              4,
              2,
              13,
              12,
              3,
              9,
              15,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "4",
          "1 -0.9",
          "10 0.91",
          "2 -0.9",
          "4 -0.11"
        }
      },
      {
        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 { 5, 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 {
          "6",
          "1 1 acceptor",
          "1 12 hydrophobe",
          "1 2 acceptor",
          "3 1 2 10 anion",
          "4 3 6 7 8 hydrophobe",
          "5 3 4 5 9 11 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 12,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}