PC-Compounds ::= {
  {
    id {
      id cid 70687764
    },
    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
      },
      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,
        c,
        c,
        c,
        c,
        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,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        16,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        28,
        29
      },
      aid2 {
        13,
        18,
        4,
        10,
        16,
        8,
        17,
        14,
        6,
        7,
        11,
        8,
        9,
        10,
        14,
        12,
        15,
        30,
        31,
        17,
        32,
        13,
        33,
        15,
        34,
        35,
        20,
        21,
        36,
        19,
        37,
        38,
        24,
        25,
        22,
        39,
        23,
        40,
        26,
        41,
        26,
        42,
        27,
        43,
        28,
        44,
        45,
        29,
        46,
        29,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          46,
          47,
          48
        },
        conformers {
          {
            x {
              { -38456, 10, -4 },
              { 41877, 10, -4 },
              { -6132, 10, -4 },
              { 40945, 10, -4 },
              { 14195, 10, -4 },
              { 97, 10, -3 },
              { 25157, 10, -4 },
              { -9014, 10, -4 },
              { -2397, 10, -4 },
              { 32647, 10, -4 },
              { 17197, 10, -4 },
              { -22151, 10, -4 },
              { -255, 10, -2 },
              { 30713, 10, -4 },
              { -15614, 10, -4 },
              { 51591, 10, -4 },
              { 6759, 10, -4 },
              { -41178, 10, -4 },
              { -5593, 10, -3 },
              { 52437, 10, -4 },
              { 60459, 10, -4 },
              { 62153, 10, -4 },
              { 70174, 10, -4 },
              { -61328, 10, -4 },
              { -64244, 10, -4 },
              { 71022, 10, -4 },
              { -75042, 10, -4 },
              { -77956, 10, -4 },
              { -83356, 10, -4 },
              { 5057, 10, -4 },
              { 31816, 10, -4 },
              { 2731, 10, -3 },
              { -3004, 10, -3 },
              { 27757, 10, -4 },
              { -17427, 10, -4 },
              { 8499, 10, -4 },
              { -35915, 10, -4 },
              { -38154, 10, -4 },
              { 45849, 10, -4 },
              { 60147, 10, -4 },
              { 62821, 10, -4 },
              { 77083, 10, -4 },
              { -5496, 10, -3 },
              { -60165, 10, -4 },
              { 78586, 10, -4 },
              { -79247, 10, -4 },
              { -84431, 10, -4 },
              { -94033, 10, -4 }
            },
            y {
              { 2701, 10, -4 },
              { -2183, 10, -4 },
              { 37073, 10, -4 },
              { 1204, 10, -4 },
              { 20145, 10, -4 },
              { 15531, 10, -4 },
              { 11867, 10, -4 },
              { 24453, 10, -4 },
              { 2423, 10, -4 },
              { 3928, 10, -4 },
              { 33144, 10, -4 },
              { 19865, 10, -4 },
              { 6834, 10, -4 },
              { 9789, 10, -4 },
              { -1901, 10, -4 },
              { -11213, 10, -4 },
              { 41133, 10, -4 },
              { -1073, 10, -3 },
              { -13262, 10, -4 },
              { -14689, 10, -4 },
              { -16788, 10, -4 },
              { -2374, 10, -3 },
              { -25838, 10, -4 },
              { -1811, 10, -3 },
              { -10767, 10, -4 },
              { -29315, 10, -4 },
              { -20464, 10, -4 },
              { -1312, 10, -3 },
              { -17969, 10, -4 },
              { -4691, 10, -4 },
              { 2469, 10, -4 },
              { 37075, 10, -4 },
              { 26563, 10, -4 },
              { 14153, 10, -4 },
              { -12144, 10, -4 },
              { 51386, 10, -4 },
              { -17853, 10, -4 },
              { -12427, 10, -4 },
              { -10715, 10, -4 },
              { -14356, 10, -4 },
              { -26454, 10, -4 },
              { -30184, 10, -4 },
              { -20072, 10, -4 },
              { -6966, 10, -4 },
              { -36363, 10, -4 },
              { -24233, 10, -4 },
              { -11171, 10, -4 },
              { -19799, 10, -4 }
            },
            z {
              { 1641, 10, -4 },
              { -4645, 10, -4 },
              { 7997, 10, -4 },
              { -17617, 10, -4 },
              { -632, 10, -4 },
              { -139, 10, -4 },
              { -5016, 10, -4 },
              { 4297, 10, -4 },
              { -3922, 10, -4 },
              { 3324, 10, -4 },
              { 3177, 10, -4 },
              { 4781, 10, -4 },
              { 102, 10, -3 },
              { -17782, 10, -4 },
              { -3335, 10, -4 },
              { -377, 10, -4 },
              { 7379, 10, -4 },
              { -2329, 10, -4 },
              { -1255, 10, -4 },
              { 13105, 10, -4 },
              { -9588, 10, -4 },
              { 17377, 10, -4 },
              { -5316, 10, -4 },
              { 10657, 10, -4 },
              { -12173, 10, -4 },
              { 8166, 10, -4 },
              { 11652, 10, -4 },
              { -1118, 10, -3 },
              { 733, 10, -4 },
              { -7382, 10, -4 },
              { 14002, 10, -4 },
              { 293, 10, -3 },
              { 8171, 10, -4 },
              { -27219, 10, -4 },
              { -6387, 10, -4 },
              { 10477, 10, -4 },
              { 4164, 10, -4 },
              { -12749, 10, -4 },
              { 20746, 10, -4 },
              { -20176, 10, -4 },
              { 27873, 10, -4 },
              { -12483, 10, -4 },
              { 19243, 10, -4 },
              { -21502, 10, -4 },
              { 11492, 10, -4 },
              { 20929, 10, -4 },
              { -19679, 10, -4 },
              { 1507, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "04369C1400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 982294, 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 { 40631, 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 {
                  "10 15 11455894672365412519",
                  "10254770 206 18341602724564521446",
                  "10258705 36 17823711948415981691",
                  "10280341 67 8213555776915847254",
                  "10411042 1 18413108346664142136",
                  "10622 236 17679008310727264186",
                  "11297750 10 18410845568867127725",
                  "117089 54 18194125118815937754",
                  "11823591 26 8574710187356430268",
                  "1200032 147 9871749109369714516",
                  "12061779 8 13109806515723272850",
                  "12166972 35 18041001739077668852",
                  "12758862 65 18060701714978306010",
                  "12895836 83 8934705700385287484",
                  "13248334 5 18123751121513462664",
                  "13533116 47 18340206413811452721",
                  "13540713 4 18339623603998690417",
                  "13540713 5 18268169624569603296",
                  "13673619 4 18187080659368576653",
                  "13692115 27 18343589529560003001",
                  "13782708 43 18040989648491431501",
                  "14068700 675 18261392200920427220",
                  "14344974 204 18123468277249227942",
                  "14347424 109 18059859519130685401",
                  "14359421 15 17676482800684397586",
                  "14428016 204 11887951064491712275",
                  "14664723 55 9078829753617397802",
                  "14919807 6 17677315149352506751",
                  "15183329 4 16660639644490113311",
                  "15188451 53 18411413982418901798",
                  "15510800 12 18201441328904296950",
                  "15519825 34 15697703909662111519",
                  "15685185 35 8358242748927571015",
                  "16126227 98 8574422141227553743",
                  "16728300 4 18265324019693762350",
                  "16993427 108 18339631257371306130",
                  "17134984 74 17385443233127908290",
                  "17980427 23 12175608595154138881",
                  "19301679 30 18271531883845051550",
                  "19304671 126 14562538409378235910",
                  "1979834 28 17346612875442365143",
                  "19841028 212 18259982678315985914",
                  "20028762 73 18131071545308052727",
                  "2026 5 18408600354013734783",
                  "208703 8 18336541625803169282",
                  "21344244 78 16845578638153322337",
                  "21585481 104 16443063872680857519",
                  "21585483 132 17532643530694175906",
                  "21639891 77 18059007277038847993",
                  "2303208 19 17969506103699650883",
                  "23522609 53 18049762647691936053",
                  "23559900 14 17969784267003517853",
                  "23569943 247 18409449194391546923",
                  "270888 7 9511455619972967018",
                  "3004659 81 18040996241572367806",
                  "32027 91 18339639066243933059",
                  "3383291 50 18410008840666057723",
                  "3472631 163 8790876394070463034",
                  "34797466 226 16588869134946406749",
                  "397830 11 12175622927939657341",
                  "3986486 107 13984662504137808774",
                  "406291 66 18409727335587373026",
                  "4112364 45 13254503314477758178",
                  "439807 62 18187367631972335343",
                  "4461854 278 17918275363909935350",
                  "45266715 3 17822008740415502424",
                  "474113 269 18342730802789332295",
                  "5104073 3 18060143136710819928",
                  "5109719 28 10231762223375510431",
                  "5470011 282 17603592949590191022",
                  "5718773 13 18410572864233818518",
                  "57303763 176 18128815250050711749",
                  "57527293 21 17131536341609257172",
                  "5874358 3 17488443326624047719",
                  "59682541 52 14634860917346834962",
                  "6438161 24 18260541242764880179",
                  "6697151 62 18269250479291280245",
                  "6712543 237 16056880225982274799",
                  "7808743 9 9150876275155159676",
                  "7970288 3 18411418397471611466",
                  "9849439 229 9295285036888194296",
                  "9962374 69 18200584929863877727"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 57599, 10, -2 },
                  { 2297, 10, -2 },
                  { 423, 10, -2 },
                  { 131, 10, -2 },
                  { 2148, 10, -2 },
                  { 348, 10, -2 },
                  { 12, 10, -2 },
                  { -3264, 10, -2 },
                  { -57, 10, -2 },
                  { -329, 10, -2 },
                  { -157, 10, -2 },
                  { -82, 10, -2 },
                  { -42, 10, -2 },
                  { -99, 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 { 1295644, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3036, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              52,
              50,
              72,
              47,
              45,
              48,
              31,
              61,
              65,
              10,
              66,
              22,
              60,
              41,
              74,
              42,
              54,
              39,
              32,
              55,
              28,
              49,
              59,
              64,
              33,
              21,
              3,
              34,
              67,
              53,
              57,
              56,
              69,
              13,
              27,
              29,
              51,
              43,
              17,
              2,
              63,
              40,
              4,
              58,
              25,
              14,
              30,
              26,
              20,
              12,
              15,
              75,
              23,
              68,
              11,
              24,
              8,
              9,
              71,
              7,
              62,
              38,
              46,
              44,
              36,
              5,
              70,
              35,
              19,
              18,
              6,
              37,
              16,
              73
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "45",
          "1 -0.36",
          "10 -0.3",
          "11 -0.15",
          "12 -0.15",
          "13 0.08",
          "14 0.14",
          "15 -0.15",
          "16 -0.02",
          "17 0.16",
          "18 0.42",
          "19 -0.14",
          "2 0.59",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.62",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "39 0.15",
          "4 -0.71",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "5 0.05",
          "7 -0.05",
          "8 0.31",
          "9 -0.15"
        }
      },
      {
        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 { 5, 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 3 acceptor",
          "1 4 acceptor",
          "5 2 4 7 10 14 rings",
          "6 16 20 21 22 23 26 rings",
          "6 19 24 25 27 28 29 rings",
          "6 3 5 6 8 11 17 rings",
          "6 6 8 9 12 13 15 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      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 1
    }
  }
}