PC-Compounds ::= {
  {
    id {
      id cid 59346227
    },
    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 {
        s,
        o,
        o,
        o,
        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,
        1,
        1,
        2,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        15
      },
      aid2 {
        2,
        3,
        4,
        8,
        15,
        6,
        7,
        9,
        16,
        8,
        10,
        11,
        17,
        18,
        12,
        19,
        20,
        21,
        13,
        22,
        23,
        24,
        25,
        14,
        26,
        14,
        27,
        28,
        29,
        30,
        31
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 7,
        bottom 9,
        below 16,
        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 {
              { 15407, 10, -4 },
              { 21799, 10, -4 },
              { 20555, 10, -4 },
              { 1693, 10, -3 },
              { -3857, 10, -4 },
              { -9719, 10, -4 },
              { -5499, 10, -4 },
              { -1749, 10, -4 },
              { -9947, 10, -4 },
              { -23369, 10, -4 },
              { 1227, 10, -4 },
              { -743, 10, -3 },
              { -29051, 10, -4 },
              { -21082, 10, -4 },
              { 35785, 10, -4 },
              { 6878, 10, -4 },
              { -16113, 10, -4 },
              { -1204, 10, -4 },
              { -20667, 10, -4 },
              { -5095, 10, -4 },
              { -8595, 10, -4 },
              { -29794, 10, -4 },
              { 12056, 10, -4 },
              { -61, 10, -3 },
              { -2586, 10, -4 },
              { -1516, 10, -4 },
              { -3968, 10, -3 },
              { -25508, 10, -4 },
              { 38096, 10, -4 },
              { 38852, 10, -4 },
              { 41225, 10, -4 }
            },
            y {
              { 829, 10, -3 },
              { -143, 10, -4 },
              { 21877, 10, -4 },
              { 445, 10, -4 },
              { -15935, 10, -4 },
              { -2482, 10, -4 },
              { -26687, 10, -4 },
              { 8933, 10, -4 },
              { -208, 10, -2 },
              { -1681, 10, -4 },
              { -22925, 10, -4 },
              { 21149, 10, -4 },
              { 10537, 10, -4 },
              { 21952, 10, -4 },
              { -253, 10, -3 },
              { -15818, 10, -4 },
              { -28672, 10, -4 },
              { -36156, 10, -4 },
              { -22867, 10, -4 },
              { -30059, 10, -4 },
              { -13354, 10, -4 },
              { -10419, 10, -4 },
              { -22127, 10, -4 },
              { -30743, 10, -4 },
              { -13531, 10, -4 },
              { 30222, 10, -4 },
              { 11163, 10, -4 },
              { 31461, 10, -4 },
              { -8295, 10, -4 },
              { -8278, 10, -4 },
              { 6948, 10, -4 }
            },
            z {
              { 4478, 10, -4 },
              { -8033, 10, -4 },
              { 3672, 10, -4 },
              { 16628, 10, -4 },
              { 5868, 10, -4 },
              { 1943, 10, -4 },
              { -5067, 10, -4 },
              { 1083, 10, -4 },
              { 19075, 10, -4 },
              { -807, 10, -4 },
              { -18213, 10, -4 },
              { -2529, 10, -4 },
              { -4418, 10, -4 },
              { -528, 10, -3 },
              { -8399, 10, -4 },
              { 737, 10, -3 },
              { -6988, 10, -4 },
              { -1555, 10, -4 },
              { 18191, 10, -4 },
              { 2236, 10, -3 },
              { 26999, 10, -4 },
              { -209, 10, -4 },
              { -16959, 10, -4 },
              { -25659, 10, -4 },
              { -22308, 10, -4 },
              { -3318, 10, -4 },
              { -6561, 10, -4 },
              { -8098, 10, -4 },
              { -17391, 10, -4 },
              { 383, 10, -4 },
              { -8762, 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 "03898D3300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 289946, 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 { 25388, 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 {
                  "12423570 1 11834365338814624329",
                  "12524768 44 18195242454071623529",
                  "13538477 17 17531523290825130312",
                  "14181834 199 17111243496739364045",
                  "14251745 187 18270121201704324182",
                  "14817 1 12557500057363226039",
                  "16945 1 18336815429703960547",
                  "19765921 60 16817746438263034783",
                  "20645476 183 17530684311802831056",
                  "20871998 184 18124034799812449437",
                  "20905425 154 17619057340000302654",
                  "21524375 3 18262513684988667349",
                  "22344851 341 17686634445629736891",
                  "22713019 99 18202283571864097375",
                  "22802520 49 18266189490084158192",
                  "23419403 2 17113879090440817627",
                  "23552423 10 17612306356054756297",
                  "23559900 14 18340489968443455958",
                  "25 1 18194970634186773069",
                  "2748010 2 18267026248202313037",
                  "430814 3 17458629973534664944",
                  "576247 118 17103713366644239626",
                  "7364860 26 17767666275175165345",
                  "81228 2 18047464805859492521"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 29493, 10, -2 },
                  { 377, 10, -2 },
                  { 303, 10, -2 },
                  { 141, 10, -2 },
                  { 159, 10, -2 },
                  { 99, 10, -2 },
                  { -23, 10, -2 },
                  { -191, 10, -2 },
                  { 94, 10, -2 },
                  { -54, 10, -2 },
                  { 22, 10, -2 },
                  { 33, 10, -2 },
                  { 1, 10, 0 },
                  { 73, 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 { 585976, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1763, 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,
              20,
              19,
              21,
              13,
              12,
              17,
              14,
              16,
              10,
              11,
              2,
              15,
              7,
              8,
              9,
              22,
              18,
              6,
              5,
              3,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "16",
          "1 1.49",
          "10 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 0.28",
          "2 -0.46",
          "22 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "3 -0.65",
          "4 -0.65",
          "5 0.14",
          "6 -0.14",
          "8 -0.01"
        }
      },
      {
        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 { 4, 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 {
          "5",
          "1 11 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 9 hydrophobe",
          "6 6 8 10 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      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
    }
  }
}