PC-Compounds ::= {
  {
    id {
      id cid 155435
    },
    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,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65
      },
      element {
        o,
        o,
        o,
        o,
        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,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        32,
        32,
        33,
        33
      },
      aid2 {
        12,
        20,
        13,
        18,
        31,
        64,
        34,
        65,
        6,
        7,
        11,
        8,
        35,
        36,
        9,
        37,
        38,
        10,
        39,
        40,
        10,
        41,
        42,
        43,
        44,
        12,
        45,
        46,
        47,
        48,
        14,
        16,
        49,
        15,
        19,
        17,
        23,
        21,
        22,
        18,
        26,
        27,
        28,
        29,
        24,
        25,
        24,
        50,
        25,
        51,
        52,
        53,
        54,
        55,
        56,
        30,
        57,
        31,
        58,
        32,
        59,
        33,
        60,
        31,
        61,
        34,
        62,
        34,
        63
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 2,
        top 16,
        bottom 14,
        below 49,
        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,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65
        },
        conformers {
          {
            x {
              { -28685, 10, -4 },
              { 30145, 10, -4 },
              { 62138, 10, -4 },
              { 384, 10, -4 },
              { -63268, 10, -4 },
              { -68223, 10, -4 },
              { -73667, 10, -4 },
              { -80396, 10, -4 },
              { -86017, 10, -4 },
              { -91466, 10, -4 },
              { -51357, 10, -4 },
              { -40122, 10, -4 },
              { 21892, 10, -4 },
              { 27242, 10, -4 },
              { 37988, 10, -4 },
              { 847, 10, -3 },
              { 44296, 10, -4 },
              { 4008, 10, -3 },
              { 20247, 10, -4 },
              { -16483, 10, -4 },
              { 7068, 10, -4 },
              { -2522, 10, -4 },
              { 43766, 10, -4 },
              { -5436, 10, -4 },
              { -15025, 10, -4 },
              { 54641, 10, -4 },
              { 461, 10, -2 },
              { 2418, 10, -3 },
              { 9687, 10, -4 },
              { 60592, 10, -4 },
              { 56338, 10, -4 },
              { 17499, 10, -4 },
              { 3004, 10, -4 },
              { 6911, 10, -4 },
              { -7079, 10, -3 },
              { -60836, 10, -4 },
              { -69821, 10, -4 },
              { -76555, 10, -4 },
              { -77429, 10, -4 },
              { -84185, 10, -4 },
              { -83434, 10, -4 },
              { -9378, 10, -3 },
              { -99638, 10, -4 },
              { -95629, 10, -4 },
              { -53464, 10, -4 },
              { -47832, 10, -4 },
              { -42611, 10, -4 },
              { -3801, 10, -3 },
              { 21144, 10, -4 },
              { 15483, 10, -4 },
              { -1528, 10, -4 },
              { 38904, 10, -4 },
              { 54365, 10, -4 },
              { 42806, 10, -4 },
              { -6513, 10, -4 },
              { -23294, 10, -4 },
              { 58334, 10, -4 },
              { 42734, 10, -4 },
              { 32413, 10, -4 },
              { 6558, 10, -4 },
              { 68567, 10, -4 },
              { 20638, 10, -4 },
              { -5223, 10, -4 },
              { 69033, 10, -4 },
              { 4396, 10, -4 }
            },
            y {
              { -19795, 10, -4 },
              { -1115, 10, -3 },
              { -43102, 10, -4 },
              { 59334, 10, -4 },
              { -7002, 10, -4 },
              { -11852, 10, -4 },
              { -7922, 10, -4 },
              { -3822, 10, -4 },
              { 24, 10, -3 },
              { -4021, 10, -4 },
              { -14467, 10, -4 },
              { -12498, 10, -4 },
              { 283, 10, -4 },
              { 10181, 10, -4 },
              { 7611, 10, -4 },
              { -5045, 10, -4 },
              { -5674, 10, -4 },
              { -14216, 10, -4 },
              { 22987, 10, -4 },
              { -14956, 10, -4 },
              { -12094, 10, -4 },
              { -2919, 10, -4 },
              { 17232, 10, -4 },
              { -17061, 10, -4 },
              { -7886, 10, -4 },
              { -10146, 10, -4 },
              { -26715, 10, -4 },
              { 33386, 10, -4 },
              { 24718, 10, -4 },
              { -2266, 10, -3 },
              { -3094, 10, -3 },
              { 45619, 10, -4 },
              { 36951, 10, -4 },
              { 47401, 10, -4 },
              { -22515, 10, -4 },
              { -10587, 10, -4 },
              { -4003, 10, -4 },
              { -18376, 10, -4 },
              { 6558, 10, -4 },
              { -7914, 10, -4 },
              { 10902, 10, -4 },
              { -968, 10, -4 },
              { 2616, 10, -4 },
              { -14142, 10, -4 },
              { -25178, 10, -4 },
              { -10963, 10, -4 },
              { -16497, 10, -4 },
              { -1746, 10, -4 },
              { 5493, 10, -4 },
              { -13877, 10, -4 },
              { 2525, 10, -4 },
              { 27024, 10, -4 },
              { 19057, 10, -4 },
              { 13215, 10, -4 },
              { -22555, 10, -4 },
              { -6257, 10, -4 },
              { -401, 10, -3 },
              { -33184, 10, -4 },
              { 32143, 10, -4 },
              { 16739, 10, -4 },
              { -25774, 10, -4 },
              { 5368, 10, -3 },
              { 38284, 10, -4 },
              { -44364, 10, -4 },
              { 65397, 10, -4 }
            },
            z {
              { 3111, 10, -4 },
              { -14535, 10, -4 },
              { -1043, 10, -4 },
              { 525, 10, -4 },
              { 4705, 10, -4 },
              { -8253, 10, -4 },
              { 15051, 10, -4 },
              { -12861, 10, -4 },
              { 11204, 10, -4 },
              { -238, 10, -3 },
              { 8745, 10, -4 },
              { -1307, 10, -4 },
              { -11793, 10, -4 },
              { -1595, 10, -4 },
              { 6136, 10, -4 },
              { -7833, 10, -4 },
              { 4564, 10, -4 },
              { -5688, 10, -4 },
              { -1044, 10, -4 },
              { -483, 10, -4 },
              { 4086, 10, -4 },
              { -161, 10, -2 },
              { 16184, 10, -4 },
              { 7769, 10, -4 },
              { -12418, 10, -4 },
              { 12972, 10, -4 },
              { -7607, 10, -4 },
              { -9418, 10, -4 },
              { 7857, 10, -4 },
              { 11123, 10, -4 },
              { 807, 10, -4 },
              { -8887, 10, -4 },
              { 8389, 10, -4 },
              { 18, 10, -4 },
              { -7752, 10, -4 },
              { -16209, 10, -4 },
              { 24546, 10, -4 },
              { 16767, 10, -4 },
              { -14838, 10, -4 },
              { -22297, 10, -4 },
              { 10925, 10, -4 },
              { 18843, 10, -4 },
              { -5409, 10, -4 },
              { -1644, 10, -4 },
              { 9949, 10, -4 },
              { 18536, 10, -4 },
              { -11169, 10, -4 },
              { -2066, 10, -4 },
              { -21431, 10, -4 },
              { 10707, 10, -4 },
              { -25452, 10, -4 },
              { 16215, 10, -4 },
              { 1409, 10, -3 },
              { 26331, 10, -4 },
              { 1708, 10, -3 },
              { -19266, 10, -4 },
              { 2115, 10, -3 },
              { -15678, 10, -4 },
              { -1641, 10, -3 },
              { 14539, 10, -4 },
              { 17817, 10, -4 },
              { -15465, 10, -4 },
              { 1536, 10, -3 },
              { 57, 10, -2 },
              { -5938, 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 "00025F2B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1013194, 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 { 50777, 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 {
                  "10299344 5 13045943500094859019",
                  "11331351 85 18341609278810403991",
                  "11456790 92 18410864248601895665",
                  "11720765 8 18411980299178888281",
                  "13008946 267 18054504974876800384",
                  "13150687 139 9223229689750697616",
                  "13782708 43 17895482539542642755",
                  "13785724 45 18412270514883057214",
                  "13878862 14 18265037202357536229",
                  "13944108 23 18191312773945544365",
                  "14347424 109 18344143700562958690",
                  "14400156 413 18260543450584189364",
                  "14400156 96 17986374784284443848",
                  "14725015 67 18339636721250559042",
                  "14866123 147 17761768465203539410",
                  "15183329 4 16343712053988383731",
                  "15348495 7 18115313427064569939",
                  "15419008 47 17967526853435469045",
                  "15840311 113 17489305304082918362",
                  "17868525 174 18339079409918654033",
                  "18335252 114 18410002248586641887",
                  "19301679 30 18193554472460210298",
                  "19302320 297 18268732562513180185",
                  "21792938 324 18270661113680887728",
                  "21814621 53 17895765118552016107",
                  "22033318 11 18127719096353976977",
                  "22223350 30 17824557498426330667",
                  "23522609 53 12468913127664425903",
                  "24893989 43 14879018474044157904",
                  "249057 25 17918002698295185211",
                  "249057 3 18341895207990570991",
                  "3103668 31 18117837699113247437",
                  "34797466 226 8790885189858147091",
                  "397830 11 17971202658705331619",
                  "4144715 1 17971200467976683075",
                  "4760202 170 18337941313465182085",
                  "58902169 19 18130781283798451583",
                  "59520757 100 17903638475836087476",
                  "60111433 81 16915088766940159593",
                  "6058803 2 17770204278587840407",
                  "6086070 43 18337968890595920051",
                  "6371009 1 18202852063253842809",
                  "68570916 9 18127693936810466271"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 67125, 10, -2 },
                  { 2078, 10, -2 },
                  { 567, 10, -2 },
                  { 138, 10, -2 },
                  { 5681, 10, -2 },
                  { 941, 10, -2 },
                  { 1, 10, -2 },
                  { -1734, 10, -2 },
                  { -418, 10, -2 },
                  { -939, 10, -2 },
                  { 17, 10, -2 },
                  { 25, 10, -2 },
                  { -3, 10, -2 },
                  { 1, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1466481, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3645, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              5,
              12,
              3,
              8,
              11,
              6,
              10,
              13,
              4,
              2,
              7,
              9
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "44",
          "1 -0.36",
          "11 0.27",
          "12 0.28",
          "13 0.56",
          "14 -0.17",
          "15 -0.17",
          "16 -0.14",
          "17 0.03",
          "18 0.08",
          "19 0.03",
          "2 -0.36",
          "20 0.08",
          "21 -0.15",
          "22 -0.15",
          "23 0.14",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.53",
          "30 -0.15",
          "31 0.08",
          "32 -0.15",
          "33 -0.15",
          "34 0.08",
          "4 -0.53",
          "5 -0.81",
          "50 0.15",
          "51 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 0.27",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.45",
          "65 0.45",
          "7 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 { 76, 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 {
          "10",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 donor",
          "1 4 donor",
          "1 5 cation",
          "6 16 20 21 22 24 25 rings",
          "6 17 18 26 27 30 31 rings",
          "6 19 28 29 32 33 34 rings",
          "6 2 13 14 15 17 18 rings",
          "6 5 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 6
    }
  }
}