PC-Compounds ::= {
  {
    id {
      id cid 909
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        12
      },
      aid2 {
        10,
        19,
        11,
        20,
        10,
        11,
        8,
        12,
        12,
        21,
        22,
        8,
        9,
        13,
        14,
        10,
        15,
        11,
        16,
        17,
        18
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 5,
        top 7,
        bottom 10,
        below 15,
        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
        },
        conformers {
          {
            x {
              { -7277, 10, -4 },
              { 3512, 10, -3 },
              { -16571, 10, -4 },
              { 31616, 10, -4 },
              { -15986, 10, -4 },
              { -27954, 10, -4 },
              { 4388, 10, -4 },
              { -10211, 10, -4 },
              { 12916, 10, -4 },
              { -11775, 10, -4 },
              { 27336, 10, -4 },
              { -21602, 10, -4 },
              { 4759, 10, -4 },
              { 8825, 10, -4 },
              { -15821, 10, -4 },
              { 9102, 10, -4 },
              { 12773, 10, -4 },
              { -21683, 10, -4 },
              { -8332, 10, -4 },
              { 44473, 10, -4 },
              { -31849, 10, -4 },
              { -28963, 10, -4 }
            },
            y {
              { -2719, 10, -3 },
              { 3861, 10, -4 },
              { -18696, 10, -4 },
              { 6885, 10, -4 },
              { 6352, 10, -4 },
              { 27476, 10, -4 },
              { 328, 10, -4 },
              { -3553, 10, -4 },
              { 868, 10, -4 },
              { -1696, 10, -3 },
              { 4203, 10, -4 },
              { 16426, 10, -4 },
              { 10083, 10, -4 },
              { -688, 10, -3 },
              { -4098, 10, -4 },
              { 8504, 10, -4 },
              { -8846, 10, -4 },
              { 17029, 10, -4 },
              { -35872, 10, -4 },
              { 6021, 10, -4 },
              { 34573, 10, -4 },
              { 28897, 10, -4 }
            },
            z {
              { 7045, 10, -4 },
              { -12103, 10, -4 },
              { -11827, 10, -4 },
              { 10149, 10, -4 },
              { -2963, 10, -4 },
              { -2293, 10, -4 },
              { 8758, 10, -4 },
              { 6184, 10, -4 },
              { -3914, 10, -4 },
              { -705, 10, -4 },
              { -1002, 10, -4 },
              { 267, 10, -3 },
              { 13779, 10, -4 },
              { 15748, 10, -4 },
              { 15604, 10, -4 },
              { -10776, 10, -4 },
              { -8974, 10, -4 },
              { 13706, 10, -4 },
              { 2603, 10, -4 },
              { -10084, 10, -4 },
              { 3823, 10, -4 },
              { -12284, 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 "0000038D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 172192, 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 { 40713, 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 17977381633978016631",
                  "100427 49 17618790596814145177",
                  "10922049 32 18267598913735741801",
                  "12138202 97 18273220767953842276",
                  "12500047 106 18412824660369442116",
                  "12716758 59 18342458136273151970",
                  "12932741 1 17775573061091093784",
                  "12932764 1 18342748450593251162",
                  "18186145 218 17845093978197357729",
                  "19837323 101 18408885139797229251",
                  "20524608 308 18342740719172187310",
                  "20645477 56 18412552019893013848",
                  "20711985 344 18267857449081290523",
                  "21524375 3 18192708951864303737",
                  "23402539 116 18268411572971617391",
                  "23557571 272 18200031888569001520",
                  "305870 269 18119526531434445433",
                  "3248919 1 17676764379303694402",
                  "81228 2 18268428112901236777",
                  "81539 233 18044657486691931829",
                  "88987 49 18410852183653885360"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 21352, 10, -2 },
                  { 467, 10, -2 },
                  { 251, 10, -2 },
                  { 101, 10, -2 },
                  { 395, 10, -2 },
                  { 54, 10, -2 },
                  { 5, 10, -2 },
                  { -292, 10, -2 },
                  { 75, 10, -2 },
                  { -295, 10, -2 },
                  { 6, 10, -2 },
                  { 37, 10, -2 },
                  { 17, 10, -2 },
                  { -4, 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 { 411261, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1272, 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,
              42,
              79,
              65,
              76,
              50,
              20,
              38,
              84,
              22,
              44,
              48,
              59,
              83,
              9,
              69,
              40,
              10,
              73,
              71,
              41,
              88,
              25,
              86,
              85,
              47,
              11,
              23,
              36,
              62,
              13,
              66,
              33,
              64,
              24,
              37,
              87,
              56,
              34,
              17,
              8,
              21,
              43,
              75,
              46,
              67,
              63,
              53,
              32,
              54,
              16,
              18,
              60,
              80,
              82,
              58,
              4,
              68,
              52,
              77,
              51,
              12,
              6,
              57,
              55,
              78,
              81,
              31,
              27,
              3,
              30,
              39,
              70,
              14,
              28,
              74,
              26,
              61,
              7,
              29,
              72,
              15,
              35,
              45,
              2,
              49,
              5,
              19
            }
          }
        }
      }
    },
    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 0.66",
          "12 0.44",
          "18 0.06",
          "19 0.5",
          "2 -0.65",
          "20 0.5",
          "21 0.4",
          "22 0.4",
          "3 -0.57",
          "4 -0.57",
          "5 -0.7",
          "6 -0.85",
          "8 0.31",
          "9 0.06"
        }
      },
      {
        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 { 5, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 donor",
          "3 1 3 10 anion",
          "3 2 4 11 anion",
          "3 5 6 12 cation"
        }
      }
    },
    count {
      heavy-atom 12,
      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 2
    }
  }
}