PC-Compounds ::= {
  {
    id {
      id cid 165200
    },
    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,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52
      },
      element {
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        15,
        16,
        16,
        16,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25
      },
      aid2 {
        17,
        5,
        9,
        16,
        14,
        15,
        21,
        17,
        22,
        23,
        6,
        7,
        26,
        11,
        13,
        10,
        27,
        28,
        9,
        13,
        17,
        29,
        30,
        31,
        12,
        15,
        12,
        18,
        14,
        32,
        19,
        33,
        34,
        35,
        36,
        20,
        37,
        20,
        38,
        39,
        40,
        41,
        42,
        24,
        43,
        44,
        25,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        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 5,
        above 2,
        top 6,
        bottom 7,
        below 26,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 9,
        top 13,
        bottom 17,
        below 29,
        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,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52
        },
        conformers {
          {
            x {
              { 27413, 10, -4 },
              { 7324, 10, -4 },
              { -49346, 10, -4 },
              { 44638, 10, -4 },
              { -4785, 10, -4 },
              { -3412, 10, -4 },
              { -17888, 10, -4 },
              { 21273, 10, -4 },
              { 19403, 10, -4 },
              { -29585, 10, -4 },
              { -15686, 10, -4 },
              { -27624, 10, -4 },
              { 8594, 10, -4 },
              { -40005, 10, -4 },
              { -43123, 10, -4 },
              { 8543, 10, -4 },
              { 31296, 10, -4 },
              { -16802, 10, -4 },
              { -41255, 10, -4 },
              { -29365, 10, -4 },
              { -63669, 10, -4 },
              { 55397, 10, -4 },
              { 48796, 10, -4 },
              { 61138, 10, -4 },
              { 48731, 10, -4 },
              { -5796, 10, -4 },
              { -1949, 10, -3 },
              { -1718, 10, -3 },
              { 24138, 10, -4 },
              { 28187, 10, -4 },
              { 18777, 10, -4 },
              { 9501, 10, -4 },
              { -48837, 10, -4 },
              { 18284, 10, -4 },
              { 7384, 10, -4 },
              { 114, 10, -3 },
              { -7961, 10, -4 },
              { -50901, 10, -4 },
              { -29911, 10, -4 },
              { -68612, 10, -4 },
              { -65829, 10, -4 },
              { -67008, 10, -4 },
              { 51351, 10, -4 },
              { 63186, 10, -4 },
              { 42555, 10, -4 },
              { 58911, 10, -4 },
              { 53418, 10, -4 },
              { 65408, 10, -4 },
              { 69045, 10, -4 },
              { 38905, 10, -4 },
              { 55844, 10, -4 },
              { 51619, 10, -4 }
            },
            y {
              { -1608, 10, -3 },
              { 22406, 10, -4 },
              { 2357, 10, -4 },
              { -4668, 10, -4 },
              { 13824, 10, -4 },
              { -224, 10, -4 },
              { 21658, 10, -4 },
              { 2874, 10, -4 },
              { 14474, 10, -4 },
              { 12491, 10, -4 },
              { -8452, 10, -4 },
              { -1316, 10, -4 },
              { -4826, 10, -4 },
              { -7534, 10, -4 },
              { 14555, 10, -4 },
              { 29734, 10, -4 },
              { -6824, 10, -4 },
              { -22241, 10, -4 },
              { -2125, 10, -3 },
              { -28456, 10, -4 },
              { 38, 10, -3 },
              { -13333, 10, -4 },
              { 6433, 10, -4 },
              { -8492, 10, -4 },
              { 2509, 10, -4 },
              { 11635, 10, -4 },
              { 29843, 10, -4 },
              { 26003, 10, -4 },
              { 6611, 10, -4 },
              { 21031, 10, -4 },
              { 10638, 10, -4 },
              { -14412, 10, -4 },
              { 23592, 10, -4 },
              { 34721, 10, -4 },
              { 23341, 10, -4 },
              { 37781, 10, -4 },
              { -28423, 10, -4 },
              { -2619, 10, -3 },
              { -39181, 10, -4 },
              { 9922, 10, -4 },
              { -6667, 10, -4 },
              { -3595, 10, -4 },
              { -23417, 10, -4 },
              { -14, 10, -1 },
              { 1525, 10, -3 },
              { 95, 10, -2 },
              { -807, 10, -3 },
              { 1541, 10, -4 },
              { -15239, 10, -4 },
              { -957, 10, -4 },
              { -5594, 10, -4 },
              { 11038, 10, -4 }
            },
            z {
              { -10218, 10, -4 },
              { -4697, 10, -4 },
              { -1607, 10, -4 },
              { 427, 10, -4 },
              { -5784, 10, -4 },
              { 799, 10, -4 },
              { -2058, 10, -4 },
              { 2444, 10, -4 },
              { -7426, 10, -4 },
              { -1914, 10, -4 },
              { 2045, 10, -4 },
              { 278, 10, -4 },
              { 4781, 10, -4 },
              { 6, 10, -2 },
              { -3106, 10, -4 },
              { 7907, 10, -4 },
              { -3041, 10, -4 },
              { 4291, 10, -4 },
              { 2831, 10, -4 },
              { 4699, 10, -4 },
              { -2222, 10, -4 },
              { -4215, 10, -4 },
              { 8962, 10, -4 },
              { -17369, 10, -4 },
              { 23592, 10, -4 },
              { -16544, 10, -4 },
              { -9173, 10, -4 },
              { 7978, 10, -4 },
              { 12287, 10, -4 },
              { -7562, 10, -4 },
              { -17715, 10, -4 },
              { 9826, 10, -4 },
              { -475, 10, -3 },
              { 8586, 10, -4 },
              { 16721, 10, -4 },
              { 8442, 10, -4 },
              { 5603, 10, -4 },
              { 3115, 10, -4 },
              { 6431, 10, -4 },
              { -4214, 10, -4 },
              { -10291, 10, -4 },
              { 7396, 10, -4 },
              { -5643, 10, -4 },
              { 3456, 10, -4 },
              { 747, 10, -3 },
              { 6039, 10, -4 },
              { -25125, 10, -4 },
              { -16393, 10, -4 },
              { -20791, 10, -4 },
              { 2692, 10, -3 },
              { 25512, 10, -4 },
              { 29816, 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 "0002855000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 634183, 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 { 35763, 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 {
                  "11045977 3 18201715146212690168",
                  "11112241 14 16915071131829866952",
                  "11578080 2 17272841267947769523",
                  "11646440 116 18341619209006888217",
                  "12011746 2 18408882911051990173",
                  "12035758 1 18410857672632444763",
                  "12236239 1 17095526166909150598",
                  "12516196 113 18273214196875606976",
                  "12553582 1 18334003986866668403",
                  "12596602 18 15338827698926705607",
                  "12633257 1 18411710902177175697",
                  "12788726 201 18187649038166311656",
                  "12838862 33 18262779814828224045",
                  "13140716 1 18263359364560933521",
                  "13402501 40 18413672396060333814",
                  "13533116 47 17203891838694545374",
                  "13583140 156 16414620717570982131",
                  "14790565 3 17402620649458632033",
                  "15042514 8 18262523718961160043",
                  "15099037 51 18407760326907457095",
                  "15196674 1 18263364844854884797",
                  "15880784 105 16845565435328531630",
                  "17492 89 18120939674913238443",
                  "17804303 29 18408887360453641629",
                  "1813 80 17385719222945864292",
                  "19141452 34 18341894121321153239",
                  "21033648 29 17560786736995586154",
                  "21267235 1 18335147509762811275",
                  "21859007 373 17751614638366645429",
                  "221490 88 18191313873223880795",
                  "2297311 6 18340778061099671548",
                  "23175994 123 17704073988341514912",
                  "23366157 5 17678739179080555204",
                  "23402539 116 18411974772103961295",
                  "23557571 272 18270970042282985572",
                  "23559900 14 18339922726636570641",
                  "3004659 81 18186242844345802788",
                  "3178227 256 18260561000595344825",
                  "335352 9 18408605860197517149",
                  "3383291 50 18408604799362616691",
                  "3411729 13 18191581072579515712",
                  "350125 39 18334295341102018989",
                  "3545911 37 18411420587746326103",
                  "3680242 22 18187642453548553634",
                  "3882209 13 16974176650803295022",
                  "4214541 1 18408887334377804807",
                  "484989 97 18189333636811019687",
                  "5104073 3 18263646337122404177",
                  "59755656 215 18339365167199545398",
                  "67856867 119 18042968872912763012",
                  "6823239 73 18341897403129575288",
                  "9709674 26 18192151718675792731",
                  "9981440 41 17105945422478246081"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 49368, 10, -2 },
                  { 1313, 10, -2 },
                  { 267, 10, -2 },
                  { 115, 10, -2 },
                  { 585, 10, -2 },
                  { 24, 10, -2 },
                  { 3, 10, -1 },
                  { -4, 10, 0 },
                  { -96, 10, -2 },
                  { -152, 10, -2 },
                  { 15, 10, -2 },
                  { 221, 10, -2 },
                  { -1, 10, -2 },
                  { 139, 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 { 1069764, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2719, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              7,
              4,
              5,
              2,
              6,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "27",
          "1 -0.57",
          "10 -0.18",
          "11 0.03",
          "13 -0.29",
          "14 -0.15",
          "15 -0.3",
          "16 0.27",
          "17 0.57",
          "18 -0.15",
          "19 -0.15",
          "2 -0.81",
          "20 -0.15",
          "21 0.26",
          "22 0.3",
          "23 0.3",
          "3 0.05",
          "32 0.15",
          "33 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.66",
          "5 0.41",
          "6 -0.17",
          "7 0.18",
          "8 0.2",
          "9 0.27"
        }
      },
      {
        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 { 48, 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 2 cation",
          "1 3 cation",
          "5 3 10 12 14 15 rings",
          "6 11 12 14 18 19 20 rings",
          "6 2 5 6 8 9 13 rings",
          "6 5 6 7 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}