PC-Compounds ::= {
  {
    id {
      id cid 11776794
    },
    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,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42
      },
      element {
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        17,
        17,
        17,
        18,
        18,
        18
      },
      aid2 {
        6,
        37,
        16,
        4,
        6,
        8,
        12,
        5,
        7,
        19,
        10,
        13,
        20,
        9,
        21,
        9,
        22,
        23,
        11,
        24,
        25,
        26,
        27,
        11,
        14,
        28,
        29,
        30,
        31,
        32,
        15,
        33,
        34,
        16,
        17,
        16,
        35,
        36,
        18,
        38,
        39,
        40,
        41,
        42
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 4,
        top 6,
        bottom 8,
        below 12,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 3,
        top 7,
        bottom 5,
        below 19,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 4,
        top 10,
        bottom 13,
        below 20,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 1,
        top 9,
        bottom 3,
        below 21,
        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,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42
        },
        conformers {
          {
            x {
              { 44512, 10, -4 },
              { -41289, 10, -4 },
              { 20473, 10, -4 },
              { 12618, 10, -4 },
              { -1132, 10, -4 },
              { 33609, 10, -4 },
              { 22681, 10, -4 },
              { 12507, 10, -4 },
              { 36252, 10, -4 },
              { -9386, 10, -4 },
              { -1784, 10, -4 },
              { 23175, 10, -4 },
              { -8097, 10, -4 },
              { -2256, 10, -3 },
              { -22594, 10, -4 },
              { -29692, 10, -4 },
              { -31398, 10, -4 },
              { -37895, 10, -4 },
              { 10811, 10, -4 },
              { 114, 10, -4 },
              { 3232, 10, -3 },
              { 20516, 10, -4 },
              { 22719, 10, -4 },
              { 11869, 10, -4 },
              { 17617, 10, -4 },
              { 43612, 10, -4 },
              { 40279, 10, -4 },
              { -7047, 10, -4 },
              { -1344, 10, -4 },
              { 29242, 10, -4 },
              { 28599, 10, -4 },
              { 13995, 10, -4 },
              { -2991, 10, -4 },
              { -7555, 10, -4 },
              { -23614, 10, -4 },
              { -27418, 10, -4 },
              { 52423, 10, -4 },
              { -259, 10, -2 },
              { -39188, 10, -4 },
              { -44342, 10, -4 },
              { -30407, 10, -4 },
              { -44095, 10, -4 }
            },
            y {
              { -10509, 10, -4 },
              { 10513, 10, -4 },
              { -5602, 10, -4 },
              { 7258, 10, -4 },
              { 7801, 10, -4 },
              { -2455, 10, -4 },
              { 18373, 10, -4 },
              { -17307, 10, -4 },
              { 12368, 10, -4 },
              { -4573, 10, -4 },
              { -17849, 10, -4 },
              { -8045, 10, -4 },
              { 20984, 10, -4 },
              { -39, 10, -2 },
              { 20807, 10, -4 },
              { 9291, 10, -4 },
              { -15497, 10, -4 },
              { -21657, 10, -4 },
              { 761, 10, -3 },
              { 7598, 10, -4 },
              { -3702, 10, -4 },
              { 27487, 10, -4 },
              { 21007, 10, -4 },
              { -16359, 10, -4 },
              { -26811, 10, -4 },
              { 13627, 10, -4 },
              { 17454, 10, -4 },
              { -25719, 10, -4 },
              { -21302, 10, -4 },
              { -113, 10, -4 },
              { -1746, 10, -3 },
              { -872, 10, -3 },
              { 29406, 10, -4 },
              { 22691, 10, -4 },
              { 19807, 10, -4 },
              { 30153, 10, -4 },
              { -7262, 10, -4 },
              { -23179, 10, -4 },
              { -12307, 10, -4 },
              { -29997, 10, -4 },
              { -2554, 10, -3 },
              { -14387, 10, -4 }
            },
            z {
              { 2543, 10, -4 },
              { 5397, 10, -4 },
              { -832, 10, -4 },
              { 2294, 10, -4 },
              { -4502, 10, -4 },
              { 6588, 10, -4 },
              { -671, 10, -4 },
              { 501, 10, -3 },
              { 3392, 10, -4 },
              { -604, 10, -4 },
              { -686, 10, -4 },
              { -1588, 10, -3 },
              { -879, 10, -4 },
              { 244, 10, -3 },
              { -5158, 10, -4 },
              { 1461, 10, -4 },
              { 615, 10, -3 },
              { -6063, 10, -4 },
              { 13179, 10, -4 },
              { -15404, 10, -4 },
              { 17414, 10, -4 },
              { 4995, 10, -4 },
              { -11307, 10, -4 },
              { 15933, 10, -4 },
              { 3048, 10, -4 },
              { -463, 10, -3 },
              { 12223, 10, -4 },
              { 4763, 10, -4 },
              { -11092, 10, -4 },
              { -20362, 10, -4 },
              { -17334, 10, -4 },
              { -21778, 10, -4 },
              { -5693, 10, -4 },
              { 996, 10, -3 },
              { -16017, 10, -4 },
              { -2096, 10, -4 },
              { 7172, 10, -4 },
              { 11665, 10, -4 },
              { 13182, 10, -4 },
              { -3105, 10, -4 },
              { -13049, 10, -4 },
              { -11417, 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 "00B3B31A00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 470446, 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 { 35601, 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 18410852140203273296",
                  "10616163 171 18410855451812891107",
                  "10922523 26 18272935998832180502",
                  "10967382 1 18337671893216491489",
                  "11132069 177 18411702075797654425",
                  "11806522 49 18194959871362693591",
                  "12251169 10 18336828593747256169",
                  "12382932 28 18412265029935364233",
                  "12403259 226 18411973689482208056",
                  "12500047 106 18044649811163484877",
                  "12596599 1 17987819456742882579",
                  "12633257 1 18339643334755662385",
                  "13140716 1 18409736170519165249",
                  "13221675 6 18335987463062185011",
                  "13296908 3 18272093798531622935",
                  "13581323 91 18335416902642947470",
                  "13583140 156 15123512497333603475",
                  "14223421 5 18410854330599287750",
                  "15196674 1 18410572911594367000",
                  "15219456 202 18202570570395545284",
                  "15442244 35 18409164407350731722",
                  "15536298 74 18341896311606514728",
                  "15775835 57 18409170991182084184",
                  "16945 1 18265616481159216893",
                  "17357779 13 18265032804120796151",
                  "17804303 29 18410016515876986388",
                  "18186145 218 18343309136734988312",
                  "200 152 18200019768276404039",
                  "20261772 1 18410303514345189891",
                  "20510252 161 18341895229021724321",
                  "21267235 1 18409456903282381475",
                  "21501502 16 18410013272881532164",
                  "221490 88 18409454691416155762",
                  "2334 1 18337676441824364685",
                  "23388829 49 18195244649263862727",
                  "23402539 116 18340196475156779598",
                  "23463225 33 18334857246576228680",
                  "23557571 272 18201445795601549919",
                  "23559900 14 18270116799964394726",
                  "2748010 2 18410857680816320461",
                  "2871803 45 18335129938613928847",
                  "3286 77 18335133232869545790",
                  "335352 9 18337671893200615556",
                  "34934 24 18335697218168431265",
                  "474 4 16590009358648550036",
                  "5104073 3 18411416228528445528",
                  "53812653 166 18339921520024638440",
                  "69090 78 18340763759053819429",
                  "7097593 13 17753594763912567210",
                  "7364860 26 18123750855324969802",
                  "84936 31 16558198085773939070",
                  "8809292 202 18261116252906964323",
                  "9709674 26 18411704283231801767"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 35869, 10, -2 },
                  { 712, 10, -2 },
                  { 243, 10, -2 },
                  { 89, 10, -2 },
                  { 4, 10, -2 },
                  { 25, 10, -2 },
                  { 21, 10, -2 },
                  { -1, 10, 0 },
                  { -72, 10, -2 },
                  { 12, 10, -1 },
                  { 14, 10, -2 },
                  { -22, 10, -2 },
                  { -17, 10, -2 },
                  { 1, 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 { 759007, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2006, 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 "2010.05.05"
            },
            value ivec {
              2,
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "11",
          "1 -0.68",
          "10 -0.28",
          "11 0.14",
          "14 -0.12",
          "15 0.06",
          "16 0.49",
          "17 0.14",
          "2 -0.57",
          "37 0.4",
          "5 0.14",
          "6 0.28"
        }
      },
      {
        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 { 24, 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 {
          "7",
          "1 1 acceptor",
          "1 1 donor",
          "1 18 hydrophobe",
          "1 2 acceptor",
          "5 3 4 6 7 9 rings",
          "6 3 4 5 8 10 11 rings",
          "6 5 10 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 8
    }
  }
}