PC-Compounds ::= {
  {
    id {
      id cid 65063599
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21
      },
      aid2 {
        14,
        16,
        15,
        37,
        15,
        6,
        8,
        11,
        14,
        17,
        7,
        12,
        22,
        9,
        23,
        24,
        10,
        25,
        26,
        10,
        27,
        28,
        29,
        30,
        13,
        14,
        31,
        15,
        32,
        33,
        34,
        35,
        36,
        17,
        18,
        19,
        20,
        38,
        21,
        39,
        21,
        40,
        41
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 4,
        top 7,
        bottom 12,
        below 22,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 4,
        top 13,
        bottom 14,
        below 31,
        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,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41
        },
        conformers {
          {
            x {
              { 19415, 10, -4 },
              { -52667, 10, -4 },
              { -50287, 10, -4 },
              { -11187, 10, -4 },
              { 18111, 10, -4 },
              { -25576, 10, -4 },
              { -3207, 10, -3 },
              { -8469, 10, -4 },
              { -29558, 10, -4 },
              { -14655, 10, -4 },
              { -4046, 10, -4 },
              { -33372, 10, -4 },
              { -7967, 10, -4 },
              { 10949, 10, -4 },
              { -4613, 10, -3 },
              { 34135, 10, -4 },
              { 31433, 10, -4 },
              { 47137, 10, -4 },
              { 42141, 10, -4 },
              { 57552, 10, -4 },
              { 55109, 10, -4 },
              { -26645, 10, -4 },
              { -42859, 10, -4 },
              { -27916, 10, -4 },
              { -12245, 10, -4 },
              { 226, 10, -3 },
              { -35007, 10, -4 },
              { -33371, 10, -4 },
              { -9559, 10, -4 },
              { -13065, 10, -4 },
              { -7048, 10, -4 },
              { -27756, 10, -4 },
              { -35758, 10, -4 },
              { -683, 10, -3 },
              { -1811, 10, -3 },
              { -1337, 10, -4 },
              { -61084, 10, -4 },
              { 4912, 10, -3 },
              { 40344, 10, -4 },
              { 67692, 10, -4 },
              { 63336, 10, -4 }
            },
            y {
              { -10558, 10, -4 },
              { -17521, 10, -4 },
              { -9856, 10, -4 },
              { 4337, 10, -4 },
              { -1051, 10, -4 },
              { 2523, 10, -4 },
              { 162, 10, -2 },
              { 1353, 10, -3 },
              { 26303, 10, -4 },
              { 27282, 10, -4 },
              { -8277, 10, -4 },
              { -5118, 10, -4 },
              { -17954, 10, -4 },
              { -6149, 10, -4 },
              { -10846, 10, -4 },
              { -5269, 10, -4 },
              { -481, 10, -4 },
              { -5352, 10, -4 },
              { 4392, 10, -4 },
              { -473, 10, -4 },
              { 4339, 10, -4 },
              { -273, 10, -3 },
              { 15241, 10, -4 },
              { 2022, 10, -3 },
              { 9471, 10, -4 },
              { 15283, 10, -4 },
              { 2346, 10, -3 },
              { 36133, 10, -4 },
              { 32075, 10, -4 },
              { 3372, 10, -3 },
              { -13003, 10, -4 },
              { -13715, 10, -4 },
              { 1277, 10, -4 },
              { -13423, 10, -4 },
              { -2193, 10, -3 },
              { -26702, 10, -4 },
              { -21422, 10, -4 },
              { -9094, 10, -4 },
              { 8175, 10, -4 },
              { -447, 10, -4 },
              { 8094, 10, -4 }
            },
            z {
              { 14427, 10, -4 },
              { 10358, 10, -4 },
              { -10942, 10, -4 },
              { -2135, 10, -4 },
              { -9513, 10, -4 },
              { -4853, 10, -4 },
              { -7707, 10, -4 },
              { 8971, 10, -4 },
              { 3448, 10, -4 },
              { 6453, 10, -4 },
              { -377, 10, -4 },
              { 5963, 10, -4 },
              { -11566, 10, -4 },
              { 235, 10, -4 },
              { 505, 10, -4 },
              { 717, 10, -3 },
              { -5685, 10, -4 },
              { 12471, 10, -4 },
              { -13489, 10, -4 },
              { 454, 10, -3 },
              { -8275, 10, -4 },
              { -14417, 10, -4 },
              { -9346, 10, -4 },
              { -17051, 10, -4 },
              { 18443, 10, -4 },
              { 10285, 10, -4 },
              { 12515, 10, -4 },
              { 459, 10, -4 },
              { -2006, 10, -4 },
              { 15178, 10, -4 },
              { 9068, 10, -4 },
              { 9722, 10, -4 },
              { 14516, 10, -4 },
              { -21492, 10, -4 },
              { -10588, 10, -4 },
              { -1142, 10, -3 },
              { 7169, 10, -4 },
              { 22468, 10, -4 },
              { -23513, 10, -4 },
              { 8453, 10, -4 },
              { -14298, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03E0CAAF00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 343583, 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 { 40724, 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 {
                  "10366900 7 18409449210584355314",
                  "10498660 4 18200311001076296448",
                  "10670039 82 18338245873506025948",
                  "10906281 52 18198905808695499533",
                  "10912923 1 17894349952123065856",
                  "11045515 52 17095520712707042885",
                  "11315181 36 17894632560870798736",
                  "12107183 9 17393027449149676720",
                  "12166972 35 17894916247940712412",
                  "12236239 1 18113897152612841230",
                  "12403259 118 18187920651871729988",
                  "12403259 415 17417808431490425912",
                  "12553582 1 18341887541721529511",
                  "12596602 18 18113897165587479088",
                  "12788726 201 18408601457360550051",
                  "128620 24 18272369754702126996",
                  "12916748 109 18341897398676352202",
                  "13533116 47 18187359918443304242",
                  "13631057 29 17968097577095397771",
                  "14341114 328 18260836955573839193",
                  "14739800 52 18339910633206385264",
                  "14787075 74 18187929529300047387",
                  "15806764 133 17275097315004510808",
                  "15880784 105 16443344277957405626",
                  "17349148 13 17821453447634343178",
                  "17492 89 18264769865759568530",
                  "17834072 33 17603303773721118382",
                  "17980427 23 18186811257555848653",
                  "18186145 218 16343694413898114294",
                  "18222031 100 18130497639493893287",
                  "19377110 9 18187090528929298377",
                  "19489759 90 18186799166768936729",
                  "200 152 17676203589307554523",
                  "20510252 161 18272654506712452467",
                  "20645477 56 17703784838801467430",
                  "20645477 70 16081356433296315058",
                  "21033648 29 17417515943795660072",
                  "21065198 48 18114178593277247554",
                  "2297311 6 18272380779687958222",
                  "23402539 116 18343295968201683399",
                  "23557571 272 18060149725285070884",
                  "23559900 14 17910667666367333610",
                  "314173 85 18131635599626438689",
                  "3268164 11 18130779036496632588",
                  "329604 57 18334297599420996601",
                  "34797466 226 17774452689298083756",
                  "4015057 19 14201688618795801095",
                  "469060 322 18269855193216213273",
                  "474 4 17603873321292750820",
                  "5104073 3 18270116795368871194",
                  "5281201 14 17203612562846760648",
                  "5486654 2 18408606989315609843",
                  "7495541 125 18272649090916934928"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 41432, 10, -2 },
                  { 1219, 10, -2 },
                  { 209, 10, -2 },
                  { 129, 10, -2 },
                  { 537, 10, -2 },
                  { 125, 10, -2 },
                  { 2, 10, -2 },
                  { -19, 10, -1 },
                  { -23, 10, -2 },
                  { -319, 10, -2 },
                  { 3, 10, -1 },
                  { 64, 10, -2 },
                  { -18, 10, -2 },
                  { -6, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 866748, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2359, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              50,
              29,
              94,
              37,
              63,
              67,
              49,
              97,
              17,
              89,
              92,
              48,
              107,
              106,
              56,
              93,
              20,
              108,
              27,
              28,
              98,
              11,
              39,
              101,
              77,
              52,
              78,
              109,
              23,
              74,
              100,
              70,
              47,
              25,
              41,
              13,
              103,
              60,
              73,
              85,
              72,
              69,
              76,
              15,
              82,
              46,
              57,
              87,
              33,
              53,
              54,
              104,
              32,
              51,
              75,
              30,
              43,
              59,
              2,
              95,
              36,
              10,
              81,
              86,
              5,
              42,
              55,
              18,
              31,
              16,
              90,
              102,
              64,
              65,
              66,
              4,
              38,
              35,
              9,
              80,
              105,
              45,
              3,
              26,
              58,
              96,
              71,
              24,
              6,
              62,
              61,
              91,
              12,
              68,
              83,
              84,
              44,
              99,
              8,
              22,
              21,
              34,
              19,
              7,
              40,
              88,
              14,
              79
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "22",
          "1 -0.08",
          "11 0.45",
          "12 0.06",
          "14 0.2",
          "15 0.66",
          "16 0.04",
          "17 0.23",
          "18 -0.15",
          "19 -0.15",
          "2 -0.65",
          "20 -0.15",
          "21 -0.15",
          "3 -0.57",
          "37 0.5",
          "38 0.15",
          "39 0.15",
          "4 -0.81",
          "40 0.15",
          "41 0.15",
          "5 -0.57",
          "6 0.27",
          "8 0.27"
        }
      },
      {
        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 { 52, 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 {
          "8",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 5 acceptor",
          "3 2 3 15 anion",
          "5 1 5 14 16 17 rings",
          "6 16 17 18 19 20 21 rings",
          "6 4 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}