PC-Compounds ::= {
  {
    id {
      id cid 17949246
    },
    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,
        24
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        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,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10
      },
      aid2 {
        5,
        21,
        7,
        22,
        8,
        23,
        9,
        24,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 5,
        top 9,
        bottom 10,
        below 11,
        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,
          24
        },
        conformers {
          {
            x {
              { -8034, 10, -4 },
              { -11461, 10, -4 },
              { -23153, 10, -4 },
              { 3254, 10, -3 },
              { -583, 10, -3 },
              { 9268, 10, -4 },
              { -15346, 10, -4 },
              { -9817, 10, -4 },
              { 19123, 10, -4 },
              { 12709, 10, -4 },
              { 11438, 10, -4 },
              { -1544, 10, -3 },
              { -25578, 10, -4 },
              { -3448, 10, -4 },
              { -9167, 10, -4 },
              { 18713, 10, -4 },
              { 16656, 10, -4 },
              { 11183, 10, -4 },
              { 23173, 10, -4 },
              { 6641, 10, -4 },
              { -5838, 10, -4 },
              { -17772, 10, -4 },
              { -2514, 10, -3 },
              { 38092, 10, -4 }
            },
            y {
              { -3192, 10, -4 },
              { 2307, 10, -3 },
              { -17111, 10, -4 },
              { -3064, 10, -4 },
              { -481, 10, -4 },
              { 3312, 10, -4 },
              { 11057, 10, -4 },
              { -13346, 10, -4 },
              { -7707, 10, -4 },
              { 7463, 10, -4 },
              { 11981, 10, -4 },
              { 12912, 10, -4 },
              { 8835, 10, -4 },
              { -21741, 10, -4 },
              { -11992, 10, -4 },
              { -16285, 10, -4 },
              { -11191, 10, -4 },
              { -772, 10, -4 },
              { 10602, 10, -4 },
              { 15948, 10, -4 },
              { 4879, 10, -4 },
              { 29965, 10, -4 },
              { -25211, 10, -4 },
              { -10511, 10, -4 }
            },
            z {
              { 15092, 10, -4 },
              { 4068, 10, -4 },
              { -3125, 10, -4 },
              { 3954, 10, -4 },
              { 1142, 10, -4 },
              { -75, 10, -3 },
              { -2556, 10, -4 },
              { -6401, 10, -4 },
              { 3684, 10, -4 },
              { -1511, 10, -3 },
              { 565, 10, -3 },
              { -13341, 10, -4 },
              { 669, 10, -4 },
              { -3463, 10, -4 },
              { -1724, 10, -3 },
              { -3106, 10, -4 },
              { 13764, 10, -4 },
              { -22158, 10, -4 },
              { -15907, 10, -4 },
              { -184, 10, -2 },
              { 20055, 10, -4 },
              { 1388, 10, -4 },
              { -8125, 10, -4 },
              { 6831, 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 "0111E23E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 256243, 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 { 45688, 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 {
                  "12423570 1 10288978269568119751",
                  "13024252 1 15069187758002968396",
                  "14128692 85 18189325952017041118",
                  "16945 1 18266729208237682920",
                  "18185500 45 18123190370439871694",
                  "21040471 1 18125450700021527565",
                  "23211744 25 16605492865224808190",
                  "23552423 10 18186799222730261566",
                  "23552449 1 18343294873064423224",
                  "24536 1 17386294306139483860",
                  "29004967 10 17976535336458240771",
                  "369184 2 18130781235735866842",
                  "5084963 1 17896043139573439365"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 18232, 10, -2 },
                  { 313, 10, -2 },
                  { 174, 10, -2 },
                  { 112, 10, -2 },
                  { 2, 10, 0 },
                  { 42, 10, -2 },
                  { -8, 10, -2 },
                  { -72, 10, -2 },
                  { 19, 10, -2 },
                  { -122, 10, -2 },
                  { -7, 10, -2 },
                  { 11, 10, -2 },
                  { 7, 10, -2 },
                  { -52, 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 { 337819, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1151, 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,
              71,
              74,
              125,
              17,
              29,
              23,
              121,
              14,
              9,
              57,
              116,
              122,
              20,
              10,
              109,
              75,
              83,
              93,
              81,
              69,
              28,
              56,
              58,
              45,
              24,
              66,
              70,
              113,
              15,
              82,
              86,
              30,
              126,
              73,
              46,
              6,
              123,
              95,
              98,
              105,
              111,
              42,
              31,
              117,
              4,
              7,
              104,
              119,
              89,
              47,
              106,
              130,
              3,
              52,
              72,
              63,
              39,
              124,
              18,
              131,
              37,
              50,
              68,
              62,
              44,
              103,
              51,
              114,
              100,
              120,
              108,
              128,
              61,
              92,
              84,
              27,
              38,
              129,
              79,
              64,
              13,
              59,
              85,
              112,
              107,
              77,
              132,
              99,
              36,
              54,
              40,
              48,
              25,
              8,
              115,
              78,
              76,
              97,
              26,
              101,
              65,
              110,
              35,
              49,
              90,
              21,
              2,
              127,
              102,
              43,
              22,
              16,
              12,
              19,
              87,
              118,
              5,
              34,
              55,
              80,
              91,
              94,
              32,
              11,
              96,
              60,
              41,
              33,
              53,
              88,
              67
            }
          }
        }
      }
    },
    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",
          "2 -0.68",
          "21 0.4",
          "22 0.4",
          "23 0.4",
          "24 0.4",
          "3 -0.68",
          "4 -0.68",
          "5 0.28",
          "7 0.28",
          "8 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 { 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 1 donor",
          "1 10 hydrophobe",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor"
        }
      }
    },
    count {
      heavy-atom 10,
      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 1
    }
  }
}