PC-Compounds ::= {
  {
    id {
      id cid 59948864
    },
    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 {
        s,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        8,
        10,
        11,
        12,
        12,
        12
      },
      aid2 {
        7,
        11,
        9,
        23,
        9,
        10,
        11,
        6,
        8,
        9,
        13,
        7,
        14,
        15,
        10,
        16,
        17,
        18,
        19,
        12,
        20,
        21,
        22
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 9,
        bottom 8,
        below 13,
        parity counterclockwise,
        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 {
              { -15531, 10, -4 },
              { 30534, 10, -4 },
              { 39353, 10, -4 },
              { -29397, 10, -4 },
              { 1632, 10, -3 },
              { 7256, 10, -4 },
              { -7468, 10, -4 },
              { 17959, 10, -4 },
              { 29934, 10, -4 },
              { -1641, 10, -3 },
              { -30104, 10, -4 },
              { -42447, 10, -4 },
              { 12251, 10, -4 },
              { 9245, 10, -4 },
              { 9695, 10, -4 },
              { 21896, 10, -4 },
              { 24948, 10, -4 },
              { 8386, 10, -4 },
              { -13974, 10, -4 },
              { -45085, 10, -4 },
              { -41267, 10, -4 },
              { -50857, 10, -4 },
              { 39307, 10, -4 }
            },
            y {
              { 12132, 10, -4 },
              { 17383, 10, -4 },
              { -3071, 10, -4 },
              { -9679, 10, -4 },
              { -1516, 10, -4 },
              { -233, 10, -3 },
              { -2397, 10, -4 },
              { -15067, 10, -4 },
              { 3824, 10, -4 },
              { -12893, 10, -4 },
              { 3241, 10, -4 },
              { 10371, 10, -4 },
              { 5474, 10, -4 },
              { 6147, 10, -4 },
              { -11295, 10, -4 },
              { -22636, 10, -4 },
              { -14303, 10, -4 },
              { -18664, 10, -4 },
              { -2319, 10, -3 },
              { 18035, 10, -4 },
              { 15157, 10, -4 },
              { 3394, 10, -4 },
              { 20791, 10, -4 }
            },
            z {
              { 57, 10, -3 },
              { -786, 10, -4 },
              { 3561, 10, -4 },
              { 1135, 10, -4 },
              { -4296, 10, -4 },
              { 8095, 10, -4 },
              { 4814, 10, -4 },
              { -11218, 10, -4 },
              { -125, 10, -4 },
              { 4569, 10, -4 },
              { -1186, 10, -4 },
              { -5133, 10, -4 },
              { -11716, 10, -4 },
              { 14797, 10, -4 },
              { 13949, 10, -4 },
              { -4344, 10, -4 },
              { -19621, 10, -4 },
              { -15119, 10, -4 },
              { 6827, 10, -4 },
              { 2227, 10, -4 },
              { -14909, 10, -4 },
              { -5835, 10, -4 },
              { 198, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0392BF4000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 115645, 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 { 30505, 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 {
                  "10608611 8 18410011052383544056",
                  "11062470 55 18410573980867033361",
                  "12162725 195 18410577288234730256",
                  "12897270 3 18272094906654147728",
                  "12932764 1 18114473287641172690",
                  "13380535 76 18412825767806775470",
                  "14325111 11 18335139825401524640",
                  "14415576 193 18411985775551808100",
                  "15219456 202 18342464716078932615",
                  "15775835 57 17675923170781898993",
                  "18175812 5 18410574015453638252",
                  "18186145 218 18268720424043583079",
                  "190213 19 13470689251996922544",
                  "200 152 17275100600537979215",
                  "20201158 50 18272934903399235438",
                  "20279233 1 18343306950570442879",
                  "20606313 2 18413388743893990920",
                  "20645477 56 18334017172943735861",
                  "20645477 70 17916588626840608575",
                  "20671657 53 17699866020378186806",
                  "20871999 31 18201143460712514055",
                  "22485316 2 11815902240497206417",
                  "23402539 116 18409718560820643350",
                  "23402655 69 18130221562884989253",
                  "23557571 272 18336839687631931415",
                  "23559900 14 18341048524033858370",
                  "3248919 1 18060145314269164314",
                  "57812782 119 18410855460518512978",
                  "6333449 129 18410012148027141187",
                  "69090 78 18410851049603093295",
                  "7364860 26 18117271454645518922",
                  "8030462 33 16988852643882880778"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 23408, 10, -2 },
                  { 699, 10, -2 },
                  { 148, 10, -2 },
                  { 86, 10, -2 },
                  { 4, 10, -1 },
                  { 7, 10, -2 },
                  { 7, 10, -2 },
                  { 177, 10, -2 },
                  { 81, 10, -2 },
                  { -13, 10, -2 },
                  { 16, 10, -2 },
                  { -12, 10, -2 },
                  { -17, 10, -2 },
                  { 51, 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 { 45779, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1429, 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,
              9,
              11,
              17,
              13,
              7,
              6,
              12,
              18,
              2,
              23,
              15,
              3,
              16,
              5,
              20,
              10,
              21,
              4,
              19,
              22,
              8,
              14
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "13",
          "1 -0.08",
          "10 0.08",
          "11 0.2",
          "12 0.18",
          "19 0.15",
          "2 -0.65",
          "23 0.5",
          "3 -0.57",
          "4 -0.57",
          "5 0.06",
          "6 0.18",
          "7 -0.14",
          "9 0.66"
        }
      },
      {
        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 {
          "6",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 8 hydrophobe",
          "3 2 3 9 anion",
          "5 1 4 7 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 12,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}