PC-Compounds ::= {
  {
    id {
      id cid 309
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9
      },
      aid2 {
        10,
        16,
        11,
        17,
        10,
        11,
        12,
        18,
        12,
        8,
        10,
        13,
        14,
        9,
        11,
        12,
        15
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 8,
        ltop 7,
        lbottom 11,
        right 9,
        rtop 12,
        rbottom 15,
        parity any,
        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
        },
        conformers {
          {
            x {
              { 17585, 10, -4 },
              { 22424, 10, -4 },
              { 11901, 10, -4 },
              { 5888, 10, -4 },
              { -33728, 10, -4 },
              { -20639, 10, -4 },
              { 7299, 10, -4 },
              { 1102, 10, -4 },
              { -11771, 10, -4 },
              { 12345, 10, -4 },
              { 9672, 10, -4 },
              { -22079, 10, -4 },
              { 15774, 10, -4 },
              { 226, 10, -4 },
              { -15176, 10, -4 },
              { 20875, 10, -4 },
              { 28234, 10, -4 },
              { -40949, 10, -4 }
            },
            y {
              { -26788, 10, -4 },
              { 14624, 10, -4 },
              { -13892, 10, -4 },
              { 29876, 10, -4 },
              { 2173, 10, -4 },
              { -14051, 10, -4 },
              { -5952, 10, -4 },
              { 6252, 10, -4 },
              { 7838, 10, -4 },
              { -15609, 10, -4 },
              { 18273, 10, -4 },
              { -2744, 10, -4 },
              { -3036, 10, -4 },
              { -11135, 10, -4 },
              { 17238, 10, -4 },
              { -33115, 10, -4 },
              { 22391, 10, -4 },
              { -4456, 10, -4 }
            },
            z {
              { 4209, 10, -4 },
              { -2047, 10, -4 },
              { -13586, 10, -4 },
              { 1178, 10, -4 },
              { -4662, 10, -4 },
              { 4498, 10, -4 },
              { 9045, 10, -4 },
              { 2776, 10, -4 },
              { -801, 10, -4 },
              { -1483, 10, -4 },
              { 671, 10, -4 },
              { 202, 10, -4 },
              { 15362, 10, -4 },
              { 15578, 10, -4 },
              { -5093, 10, -4 },
              { -2527, 10, -4 },
              { -351, 10, -3 },
              { -429, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0000013500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 203653, 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 { 45849, 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 {
                  "1 1 18266735977138017397",
                  "12716758 59 16756623418817994042",
                  "16945 1 18410292557561968121",
                  "17990270 104 18411131450758930003",
                  "193761 8 18122342380977242120",
                  "20645476 183 17535199061819650956",
                  "20645477 70 18412819210320279159",
                  "20711985 344 17550686416866292343",
                  "20871998 184 17113830587290461776",
                  "21040471 1 17689714581268288448",
                  "23552423 10 18411699911324067151",
                  "241688 4 18051408461883786113",
                  "2748010 2 18194392299834486161",
                  "528862 383 18342451569136443503",
                  "7364860 26 18413103983150981561",
                  "81228 2 17691973656777230593"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 21174, 10, -2 },
                  { 324, 10, -2 },
                  { 281, 10, -2 },
                  { 83, 10, -2 },
                  { 271, 10, -2 },
                  { 82, 10, -2 },
                  { 9, 10, -2 },
                  { -9, 10, -1 },
                  { 37, 10, -2 },
                  { -19, 10, -1 },
                  { -1, 10, -1 },
                  { -18, 10, -2 },
                  { -25, 10, -2 },
                  { 9, 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 { 422193, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1234, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              25,
              15,
              5,
              24,
              16,
              18,
              23,
              14,
              22,
              6,
              13,
              26,
              8,
              17,
              27,
              3,
              9,
              10,
              21,
              19,
              20,
              2,
              11,
              7,
              12,
              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 -0.65",
          "10 0.66",
          "11 0.71",
          "12 0.71",
          "15 0.15",
          "16 0.5",
          "17 0.5",
          "18 0.5",
          "2 -0.65",
          "3 -0.57",
          "4 -0.57",
          "5 -0.65",
          "6 -0.57",
          "7 0.2",
          "8 -0.12",
          "9 -0.14"
        }
      },
      {
        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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "3 1 3 10 anion",
          "3 2 4 11 anion",
          "3 5 6 12 anion"
        }
      }
    },
    count {
      heavy-atom 12,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}