PC-Compounds ::= {
  {
    id {
      id cid 70235648
    },
    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
      },
      element {
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        20,
        21,
        21,
        22,
        23,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        19,
        10,
        18,
        22,
        9,
        21,
        33,
        11,
        19,
        35,
        13,
        22,
        24,
        27,
        24,
        44,
        45,
        9,
        12,
        15,
        28,
        29,
        14,
        16,
        12,
        17,
        30,
        14,
        19,
        31,
        20,
        32,
        23,
        34,
        20,
        36,
        23,
        37,
        38,
        24,
        25,
        39,
        40,
        26,
        41,
        27,
        42,
        43
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { -2989, 10, -3 },
              { -55231, 10, -4 },
              { 39591, 10, -4 },
              { -14031, 10, -4 },
              { -32775, 10, -4 },
              { 6738, 10, -3 },
              { 47922, 10, -4 },
              { 21974, 10, -4 },
              { 34689, 10, -4 },
              { -59503, 10, -4 },
              { -1882, 10, -4 },
              { 10012, 10, -4 },
              { -36903, 10, -4 },
              { -49531, 10, -4 },
              { 22043, 10, -4 },
              { -731, 10, -2 },
              { -1814, 10, -4 },
              { -65933, 10, -4 },
              { -26685, 10, -4 },
              { 10149, 10, -4 },
              { 51436, 10, -4 },
              { -41925, 10, -4 },
              { -77157, 10, -4 },
              { 55876, 10, -4 },
              { 59309, 10, -4 },
              { 71212, 10, -4 },
              { 74768, 10, -4 },
              { 32886, 10, -4 },
              { 42168, 10, -4 },
              { 9972, 10, -4 },
              { -52448, 10, -4 },
              { 31287, 10, -4 },
              { 33797, 10, -4 },
              { -79425, 10, -4 },
              { -13167, 10, -4 },
              { -10611, 10, -4 },
              { -64717, 10, -4 },
              { 10215, 10, -4 },
              { -39288, 10, -4 },
              { -87185, 10, -4 },
              { 56572, 10, -4 },
              { 77509, 10, -4 },
              { 83956, 10, -4 },
              { 42803, 10, -4 },
              { 51411, 10, -4 }
            },
            y {
              { 23476, 10, -4 },
              { -16695, 10, -4 },
              { 781, 10, -4 },
              { 7973, 10, -4 },
              { -10214, 10, -4 },
              { -21987, 10, -4 },
              { -16481, 10, -4 },
              { 16351, 10, -4 },
              { 988, 10, -3 },
              { -454, 10, -3 },
              { 1524, 10, -3 },
              { 9187, 10, -4 },
              { 2032, 10, -4 },
              { 5342, 10, -4 },
              { 29569, 10, -4 },
              { -5301, 10, -4 },
              { 28458, 10, -4 },
              { -252, 10, -2 },
              { 12394, 10, -4 },
              { 35623, 10, -4 },
              { -6286, 10, -4 },
              { -19312, 10, -4 },
              { -18376, 10, -4 },
              { -14924, 10, -4 },
              { -4802, 10, -4 },
              { -119, 10, -2 },
              { -20287, 10, -4 },
              { 4547, 10, -4 },
              { 17634, 10, -4 },
              { -1121, 10, -4 },
              { 15075, 10, -4 },
              { 35271, 10, -4 },
              { -974, 10, -4 },
              { 2626, 10, -4 },
              { -1592, 10, -4 },
              { 33805, 10, -4 },
              { -35319, 10, -4 },
              { 45915, 10, -4 },
              { -29304, 10, -4 },
              { -22397, 10, -4 },
              { 1732, 10, -4 },
              { -10909, 10, -4 },
              { -26046, 10, -4 },
              { -8436, 10, -4 },
              { -22984, 10, -4 }
            },
            z {
              { 6364, 10, -4 },
              { -2932, 10, -4 },
              { 971, 10, -4 },
              { -156, 10, -3 },
              { -4542, 10, -4 },
              { 8984, 10, -4 },
              { 21347, 10, -4 },
              { -4819, 10, -4 },
              { -9157, 10, -4 },
              { 1901, 10, -4 },
              { -1159, 10, -4 },
              { -5218, 10, -4 },
              { 297, 10, -4 },
              { 3553, 10, -4 },
              { -361, 10, -4 },
              { 3949, 10, -4 },
              { 3298, 10, -4 },
              { -3992, 10, -4 },
              { 2075, 10, -4 },
              { 3695, 10, -4 },
              { -167, 10, -4 },
              { -6069, 10, -4 },
              { 219, 10, -4 },
              { 9715, 10, -4 },
              { -11532, 10, -4 },
              { -12651, 10, -4 },
              { -221, 10, -3 },
              { -18582, 10, -4 },
              { -11253, 10, -4 },
              { -8695, 10, -4 },
              { 7337, 10, -4 },
              { 29, 10, -4 },
              { 9099, 10, -4 },
              { 7701, 10, -4 },
              { -4941, 10, -4 },
              { 6595, 10, -4 },
              { -7618, 10, -4 },
              { 7168, 10, -4 },
              { -9892, 10, -4 },
              { 562, 10, -4 },
              { -19758, 10, -4 },
              { -21418, 10, -4 },
              { -2596, 10, -4 },
              { 24747, 10, -4 },
              { 2829, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "042FB60000000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 903931, 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 { 6101, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10 15 12319736977274107943",
                  "10100884 174 18261389998062030962",
                  "10280341 67 15122133642219950475",
                  "10299344 5 18333736805514849126",
                  "10411042 1 18412547608687690388",
                  "10622 236 17461142272232646498",
                  "10753850 27 18334856117210800480",
                  "10939801 23 18200592622624779052",
                  "11227150 75 14854664188124224482",
                  "11456790 92 17916883400011481579",
                  "117089 54 18126011460449918566",
                  "11963148 33 18338513024524938558",
                  "12144603 126 18335998488407511188",
                  "12166972 35 18113339725655235732",
                  "12592606 108 18411980291374618711",
                  "13248334 5 18122908895912593132",
                  "13533116 47 18337389460478352921",
                  "13540713 4 18338215120955656484",
                  "13540713 5 18268451112415482544",
                  "1361 4 18193839473319591023",
                  "13673619 4 18186800287908687669",
                  "13690498 29 18113894936230667781",
                  "13782708 43 18187924019310342821",
                  "14068700 675 18341897385090324529",
                  "14347332 77 18334292054940321661",
                  "14420673 8 18410578414144039215",
                  "14931854 50 17748826280988533810",
                  "15001296 14 18116423924401037626",
                  "15152005 304 18339938034286038622",
                  "15183329 4 18040154019654783282",
                  "15510800 12 18059862722843544036",
                  "15728490 51 18412822509028696300",
                  "15803439 3 14706931747931177176",
                  "16120349 21 18343027662328301953",
                  "16126227 98 8574712408371519613",
                  "16992752 21 18341624685734164956",
                  "17134984 74 17167864179905238530",
                  "18393751 57 12247683777320429493",
                  "1979834 28 17060068046547634268",
                  "19841028 212 18339079410467273939",
                  "20028762 73 18341896277527046510",
                  "20982279 24 17896333570681245435",
                  "21033648 29 13398090682118439809",
                  "21130935 74 18127693945199284731",
                  "21267235 1 18412270536057083405",
                  "21585483 132 18267286802900786207",
                  "23522609 53 18047789007124430548",
                  "23559900 14 18267864068164249577",
                  "23569943 247 18333448729986158899",
                  "24983565 74 18051970617886864875",
                  "249999 5 18128250293598990632",
                  "2748736 6 9511458905544022194",
                  "3004659 81 18260830422917954292",
                  "3383291 50 18411981381864282403",
                  "3627633 1 18268150868574132624",
                  "397830 11 17845923096523300240",
                  "406291 66 18411698794316604831",
                  "4073 2 17902795494030368937",
                  "4107672 100 17459181907393273885",
                  "439807 62 18260269655061023047",
                  "465052 167 18272092712358733956",
                  "474113 269 18201427113454051871",
                  "5104073 3 17917719041053686457",
                  "5372103 7 14707789436685273990",
                  "543368 44 8574715693994938667",
                  "559249 180 18412546497034264189",
                  "5718773 13 18411418414381831671",
                  "59682541 52 16443069409062214294",
                  "6058803 2 17913779589955232501",
                  "6138700 20 18410014347446353951",
                  "636775 8 18270691866453218406",
                  "6438161 24 18334853943682925179",
                  "6697151 62 18198317681258946789",
                  "6712543 237 15985105219217159095",
                  "7970288 3 18410570652800681066",
                  "96874 4 18334572421868210978",
                  "9896288 288 17843972437740232449"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 51989, 10, -2 },
                  { 2359, 10, -2 },
                  { 351, 10, -2 },
                  { 103, 10, -2 },
                  { 198, 10, -2 },
                  { 201, 10, -2 },
                  { -23, 10, -2 },
                  { -2519, 10, -2 },
                  { 17, 10, -2 },
                  { -96, 10, -2 },
                  { -4, 10, -1 },
                  { -172, 10, -2 },
                  { -42, 10, -2 },
                  { -155, 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 { 1149733, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2762, 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 {
              2,
              125,
              103,
              201,
              145,
              84,
              54,
              66,
              159,
              33,
              140,
              169,
              76,
              195,
              183,
              20,
              47,
              93,
              127,
              65,
              117,
              158,
              190,
              204,
              214,
              134,
              193,
              188,
              83,
              206,
              109,
              29,
              56,
              205,
              211,
              171,
              120,
              28,
              139,
              170,
              99,
              113,
              100,
              115,
              90,
              207,
              8,
              133,
              124,
              199,
              69,
              210,
              191,
              122,
              179,
              157,
              105,
              197,
              203,
              106,
              138,
              107,
              26,
              98,
              18,
              42,
              198,
              16,
              161,
              168,
              150,
              68,
              104,
              154,
              194,
              101,
              137,
              184,
              152,
              17,
              148,
              80,
              213,
              172,
              61,
              216,
              196,
              21,
              163,
              111,
              14,
              126,
              108,
              70,
              176,
              215,
              51,
              72,
              94,
              55,
              180,
              166,
              114,
              88,
              202,
              62,
              78,
              118,
              143,
              46,
              123,
              146,
              75,
              182,
              91,
              25,
              110,
              77,
              97,
              45,
              32,
              185,
              121,
              50,
              38,
              186,
              30,
              141,
              167,
              129,
              131,
              34,
              112,
              200,
              44,
              60,
              147,
              74,
              162,
              130,
              86,
              37,
              79,
              155,
              63,
              67,
              81,
              209,
              212,
              13,
              19,
              92,
              9,
              82,
              144,
              73,
              57,
              208,
              58,
              156,
              173,
              102,
              187,
              15,
              6,
              175,
              192,
              165,
              48,
              24,
              31,
              174,
              7,
              119,
              23,
              53,
              40,
              39,
              4,
              151,
              85,
              71,
              132,
              136,
              49,
              10,
              52,
              27,
              178,
              181,
              43,
              116,
              177,
              153,
              35,
              22,
              96,
              135,
              164,
              189,
              41,
              87,
              95,
              128,
              160,
              36,
              11,
              59,
              5,
              12,
              149,
              89,
              142,
              1,
              3,
              64
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "43",
          "1 -0.57",
          "10 -0.2",
          "11 0.12",
          "12 -0.15",
          "13 0.19",
          "14 -0.11",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.3",
          "19 0.62",
          "2 0.29",
          "20 -0.15",
          "21 0.1",
          "22 0.4",
          "23 -0.15",
          "24 0.41",
          "25 -0.15",
          "26 -0.15",
          "27 0.16",
          "3 -0.87",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.4",
          "34 0.15",
          "35 0.37",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.06",
          "4 -0.55",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.4",
          "45 0.4",
          "5 -0.62",
          "6 -0.62",
          "7 -0.9",
          "8 -0.14",
          "9 0.51"
        }
      },
      {
        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 {
          "12",
          "1 1 acceptor",
          "1 3 cation",
          "1 3 donor",
          "1 4 donor",
          "1 6 acceptor",
          "1 7 cation",
          "1 7 donor",
          "3 2 5 22 cation",
          "5 2 10 16 18 23 rings",
          "6 2 5 10 13 14 22 rings",
          "6 6 21 24 25 26 27 rings",
          "6 8 11 12 15 17 20 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}