PC-Compounds ::= {
  {
    id {
      id cid 28516
    },
    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
      },
      element {
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        10,
        10,
        11,
        12,
        12,
        13
      },
      aid2 {
        5,
        9,
        11,
        23,
        9,
        5,
        6,
        14,
        15,
        8,
        16,
        7,
        10,
        9,
        11,
        17,
        18,
        19,
        12,
        20,
        13,
        13,
        21,
        22
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 4,
        bottom 8,
        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
        },
        conformers {
          {
            x {
              { -19379, 10, -4 },
              { 21393, 10, -4 },
              { -3414, 10, -4 },
              { -1424, 10, -3 },
              { -22544, 10, -4 },
              { 199, 10, -4 },
              { 3859, 10, -4 },
              { -37444, 10, -4 },
              { -6444, 10, -4 },
              { 10106, 10, -4 },
              { 17305, 10, -4 },
              { 23509, 10, -4 },
              { 27095, 10, -4 },
              { -1649, 10, -3 },
              { -16315, 10, -4 },
              { -20444, 10, -4 },
              { -40051, 10, -4 },
              { -40546, 10, -4 },
              { -43251, 10, -4 },
              { 7448, 10, -4 },
              { 3116, 10, -3 },
              { 37592, 10, -4 },
              { 31067, 10, -4 }
            },
            y {
              { -9313, 10, -4 },
              { -1929, 10, -3 },
              { -25143, 10, -4 },
              { 14239, 10, -4 },
              { 401, 10, -3 },
              { 10679, 10, -4 },
              { -2794, 10, -4 },
              { 6225, 10, -4 },
              { -13414, 10, -4 },
              { 20555, 10, -4 },
              { -6346, 10, -4 },
              { 17007, 10, -4 },
              { 3585, 10, -4 },
              { 13969, 10, -4 },
              { 24323, 10, -4 },
              { 4376, 10, -4 },
              { 5239, 10, -4 },
              { 16123, 10, -4 },
              { -135, 10, -3 },
              { 31049, 10, -4 },
              { 24712, 10, -4 },
              { 1026, 10, -4 },
              { -19562, 10, -4 }
            },
            z {
              { 387, 10, -4 },
              { -2264, 10, -4 },
              { 3072, 10, -4 },
              { 3368, 10, -4 },
              { -4247, 10, -4 },
              { 1516, 10, -4 },
              { 449, 10, -4 },
              { -2061, 10, -4 },
              { 1332, 10, -4 },
              { 1247, 10, -4 },
              { -1045, 10, -4 },
              { -294, 10, -4 },
              { -1461, 10, -4 },
              { 14098, 10, -4 },
              { -385, 10, -4 },
              { -15016, 10, -4 },
              { 8534, 10, -4 },
              { -5544, 10, -4 },
              { -7435, 10, -4 },
              { 2205, 10, -4 },
              { -56, 10, -3 },
              { -2657, 10, -4 },
              { -3219, 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 "00006F6400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 368005, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 20324, 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 {
                  "10967382 1 18410856542465214633",
                  "11206711 2 17906457979946666492",
                  "11471102 20 18338229363350994309",
                  "12423570 1 16181291817732326827",
                  "12524768 44 18409732871730807676",
                  "13380535 21 18264502834640926509",
                  "13380535 76 18339073899554390066",
                  "13897977 150 18410571829373495109",
                  "14251717 144 18411129209033733093",
                  "14325111 11 18410009957594086549",
                  "14617773 55 17702955716444367529",
                  "14911166 2 18411427206602087996",
                  "15775835 57 18259987084572369669",
                  "16945 1 18411705425719339816",
                  "17844478 74 17970078948566703715",
                  "18186145 218 18412265008676916077",
                  "193761 8 18266460004077703362",
                  "20201158 50 18412261744169214732",
                  "20511035 2 18126562555680776332",
                  "20588541 1 18410013268750121188",
                  "20645476 183 17823432637262893382",
                  "20645477 70 18341886343551787199",
                  "21040471 1 18337670939813035424",
                  "21501502 16 18265891547859930198",
                  "2334 1 18410575119144214603",
                  "23402655 69 18342165662381458461",
                  "23552423 10 18336547204490380868",
                  "23559900 14 18270694168656201380",
                  "241688 4 17835805196823332104",
                  "25 1 18336261267354022573",
                  "2748010 2 18338241577694476671",
                  "2897 32 18266180539119287500",
                  "5084963 1 18130221536835357281",
                  "528886 8 18411132554270100073",
                  "53812653 166 18341890835402146568",
                  "63268167 104 18412827954087398193",
                  "66348 1 18411141329014730280",
                  "7364860 26 18272086076660310066"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 24993, 10, -2 },
                  { 427, 10, -2 },
                  { 231, 10, -2 },
                  { 64, 10, -2 },
                  { 215, 10, -2 },
                  { 7, 10, -1 },
                  { -1, 10, -2 },
                  { -98, 10, -2 },
                  { -5, 10, -1 },
                  { -71, 10, -2 },
                  { 18, 10, -2 },
                  { 4, 10, -2 },
                  { -4, 10, -2 },
                  { 11, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 540498, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 137, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              2,
              4,
              3
            }
          }
        }
      }
    },
    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 -0.43",
          "10 -0.15",
          "11 0.08",
          "12 -0.15",
          "13 -0.15",
          "2 -0.53",
          "20 0.15",
          "21 0.15",
          "22 0.15",
          "23 0.45",
          "3 -0.57",
          "4 0.14",
          "5 0.28",
          "6 -0.14",
          "7 0.09",
          "9 0.63"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 6, 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 {
          "4",
          "1 2 donor",
          "1 3 acceptor",
          "6 1 4 5 6 7 9 rings",
          "6 6 7 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 13,
      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 13
    }
  }
}