PC-Compounds ::= {
  {
    id {
      id cid 11400799
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        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,
        8,
        8,
        8,
        9,
        9
      },
      aid2 {
        5,
        18,
        6,
        19,
        7,
        20,
        9,
        21,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 7,
        bottom 6,
        below 8,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 2,
        top 5,
        bottom 9,
        below 10,
        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
        },
        conformers {
          {
            x {
              { -7838, 10, -4 },
              { 14517, 10, -4 },
              { -27182, 10, -4 },
              { 29823, 10, -4 },
              { -653, 10, -3 },
              { 8536, 10, -4 },
              { -13697, 10, -4 },
              { -13898, 10, -4 },
              { 16269, 10, -4 },
              { 9741, 10, -4 },
              { -13684, 10, -4 },
              { -9108, 10, -4 },
              { -24343, 10, -4 },
              { -13687, 10, -4 },
              { -9401, 10, -4 },
              { 12327, 10, -4 },
              { 16283, 10, -4 },
              { -4436, 10, -4 },
              { 14831, 10, -4 },
              { -26991, 10, -4 },
              { 34513, 10, -4 }
            },
            y {
              { -3756, 10, -4 },
              { -14704, 10, -4 },
              { 10243, 10, -4 },
              { 8514, 10, -4 },
              { -2647, 10, -4 },
              { -2471, 10, -4 },
              { 10265, 10, -4 },
              { -14634, 10, -4 },
              { 9192, 10, -4 },
              { -2168, 10, -4 },
              { 11384, 10, -4 },
              { 19157, 10, -4 },
              { -15056, 10, -4 },
              { -14306, 10, -4 },
              { -24098, 10, -4 },
              { 1888, 10, -3 },
              { 8608, 10, -4 },
              { -12453, 10, -4 },
              { -14642, 10, -4 },
              { 9074, 10, -4 },
              { 15973, 10, -4 }
            },
            z {
              { 13993, 10, -4 },
              { 531, 10, -4 },
              { -43, 10, -4 },
              { -1952, 10, -4 },
              { -226, 10, -4 },
              { -3794, 10, -4 },
              { -4596, 10, -4 },
              { -632, 10, -3 },
              { 2407, 10, -4 },
              { -14689, 10, -4 },
              { -15484, 10, -4 },
              { -199, 10, -4 },
              { -3032, 10, -4 },
              { -17262, 10, -4 },
              { -3106, 10, -4 },
              { -733, 10, -4 },
              { 13337, 10, -4 },
              { 16687, 10, -4 },
              { 10245, 10, -4 },
              { 961, 10, -3 },
              { 2163, 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 "00ADF65F00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 229414, 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 { 40621, 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 {
                  "12897270 3 18196922481984522774",
                  "14390081 3 18343015614301451676",
                  "20096714 4 18337668607619257613",
                  "20653085 51 18341339971571091996",
                  "21040471 1 18341044142607754981",
                  "23552423 10 18408036312546997190",
                  "24536 1 17385733529344614406",
                  "29004967 10 18046628077468738651",
                  "5084963 1 17986396813450909048"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 16174, 10, -2 },
                  { 327, 10, -2 },
                  { 147, 10, -2 },
                  { 85, 10, -2 },
                  { 112, 10, -2 },
                  { 3, 10, -1 },
                  { -21, 10, -2 },
                  { -116, 10, -2 },
                  { 27, 10, -2 },
                  { -28, 10, -2 },
                  { 16, 10, -2 },
                  { -19, 10, -2 },
                  { 7, 10, -2 },
                  { -6, 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 { 299921, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1023, 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 {
              2,
              8,
              21,
              20,
              3,
              17,
              1,
              19,
              4,
              10,
              15,
              18,
              16,
              6,
              5,
              14,
              12,
              11,
              7,
              9,
              13
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "12",
          "1 -0.68",
          "18 0.4",
          "19 0.4",
          "2 -0.68",
          "20 0.4",
          "21 0.4",
          "3 -0.68",
          "4 -0.68",
          "5 0.28",
          "6 0.28",
          "7 0.28",
          "9 0.28"
        }
      },
      {
        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 { 3, 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 {
          "8",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor"
        }
      }
    },
    count {
      heavy-atom 9,
      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
    }
  }
}