PC-Compounds ::= {
  {
    id {
      id cid 9750
    },
    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,
        25
      },
      element {
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10
      },
      aid2 {
        11,
        23,
        11,
        12,
        10,
        12,
        20,
        9,
        21,
        22,
        12,
        24,
        25,
        8,
        9,
        13,
        14,
        10,
        15,
        16,
        11,
        17,
        18,
        19
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 5,
        top 7,
        bottom 11,
        below 17,
        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,
          22,
          23,
          24,
          25
        },
        conformers {
          {
            x {
              { -33448, 10, -4 },
              { -35022, 10, -4 },
              { 33668, 10, -4 },
              { 22679, 10, -4 },
              { -17425, 10, -4 },
              { 41, 10, -1 },
              { -666, 10, -3 },
              { -45, 10, -4 },
              { -19717, 10, -4 },
              { 1256, 10, -3 },
              { -30082, 10, -4 },
              { 32493, 10, -4 },
              { 366, 10, -4 },
              { -8695, 10, -4 },
              { -7053, 10, -4 },
              { 2565, 10, -4 },
              { -24043, 10, -4 },
              { 16662, 10, -4 },
              { 10204, 10, -4 },
              { 22643, 10, -4 },
              { -10207, 10, -4 },
              { -13834, 10, -4 },
              { -40138, 10, -4 },
              { 39867, 10, -4 },
              { 48657, 10, -4 }
            },
            y {
              { -12773, 10, -4 },
              { 2985, 10, -4 },
              { 3327, 10, -4 },
              { -668, 10, -3 },
              { 19566, 10, -4 },
              { 6827, 10, -4 },
              { -138, 10, -3 },
              { -5229, 10, -4 },
              { 6587, 10, -4 },
              { -13612, 10, -4 },
              { -908, 10, -4 },
              { 129, 10, -3 },
              { 4469, 10, -4 },
              { -10558, 10, -4 },
              { -10977, 10, -4 },
              { 3806, 10, -4 },
              { 8418, 10, -4 },
              { -16429, 10, -4 },
              { -22824, 10, -4 },
              { -7615, 10, -4 },
              { 24636, 10, -4 },
              { 18314, 10, -4 },
              { -17611, 10, -4 },
              { 5035, 10, -4 },
              { 12879, 10, -4 }
            },
            z {
              { -4695, 10, -4 },
              { 11527, 10, -4 },
              { 13163, 10, -4 },
              { -474, 10, -3 },
              { -819, 10, -4 },
              { -8308, 10, -4 },
              { -8584, 10, -4 },
              { 4746, 10, -4 },
              { -7156, 10, -4 },
              { 2752, 10, -4 },
              { 1023, 10, -4 },
              { 1092, 10, -4 },
              { -14656, 10, -4 },
              { -14251, 10, -4 },
              { 10903, 10, -4 },
              { 10372, 10, -4 },
              { -17058, 10, -4 },
              { 12512, 10, -4 },
              { -2682, 10, -4 },
              { -14851, 10, -4 },
              { -5928, 10, -4 },
              { 8632, 10, -4 },
              { 601, 10, -4 },
              { -18228, 10, -4 },
              { -5544, 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 "0000261600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 72705, 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 { 40706, 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 {
                  "11132069 177 18410007745416656919",
                  "12932764 1 17846205636197978774",
                  "14325111 11 18260545585140034910",
                  "14577589 140 10519983777052284397",
                  "177051 138 14562531764884213746",
                  "18186145 218 17561079198741186874",
                  "18342897 137 7925624531517001288",
                  "18511873 20 10663820788596655175",
                  "190213 19 15482671281850082290",
                  "21119208 17 15123515800426782388",
                  "22169311 21 14490185020636390634",
                  "3248919 1 17240769432329563335",
                  "57812782 119 13190340179493370599",
                  "74978 22 10519689112114930599",
                  "9882013 296 17748830730342121252"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 2144, 10, -1 },
                  { 722, 10, -2 },
                  { 129, 10, -2 },
                  { 101, 10, -2 },
                  { 289, 10, -2 },
                  { 21, 10, -2 },
                  { 15, 10, -2 },
                  { 8, 10, -1 },
                  { 57, 10, -2 },
                  { -44, 10, -2 },
                  { -6, 10, -2 },
                  { 9, 10, -2 },
                  { 5, 10, -2 },
                  { -23, 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 { 405999, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1312, 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,
              93,
              24,
              84,
              39,
              31,
              87,
              83,
              57,
              92,
              90,
              6,
              64,
              47,
              96,
              42,
              17,
              11,
              82,
              78,
              81,
              30,
              86,
              58,
              8,
              69,
              71,
              91,
              35,
              61,
              60,
              41,
              89,
              77,
              74,
              85,
              10,
              80,
              9,
              49,
              18,
              56,
              27,
              53,
              7,
              55,
              65,
              51,
              88,
              79,
              95,
              20,
              5,
              66,
              25,
              63,
              3,
              38,
              70,
              50,
              29,
              67,
              54,
              19,
              75,
              62,
              4,
              21,
              43,
              13,
              72,
              14,
              40,
              45,
              73,
              52,
              2,
              33,
              34,
              68,
              23,
              28,
              44,
              48,
              59,
              36,
              16,
              32,
              46,
              26,
              15,
              94,
              37,
              22,
              12,
              76
            }
          }
        }
      }
    },
    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 0.3",
          "11 0.66",
          "12 0.69",
          "2 -0.57",
          "20 0.37",
          "21 0.36",
          "22 0.36",
          "23 0.5",
          "24 0.37",
          "25 0.37",
          "3 -0.57",
          "4 -0.73",
          "5 -0.99",
          "6 -0.8",
          "9 0.33"
        }
      },
      {
        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 { 6, 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 donor",
          "1 5 cation",
          "1 5 donor",
          "1 6 donor",
          "3 1 2 11 anion"
        }
      }
    },
    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 3
    }
  }
}