PC-Compounds ::= {
  {
    id {
      id cid 40798396
    },
    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
      },
      element {
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 2,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        14,
        24,
        7,
        8,
        11,
        27,
        9,
        10,
        12,
        13,
        18,
        13,
        19,
        19,
        44,
        45,
        9,
        28,
        29,
        10,
        30,
        31,
        32,
        33,
        34,
        35,
        13,
        36,
        37,
        14,
        15,
        16,
        17,
        38,
        21,
        39,
        21,
        40,
        20,
        22,
        20,
        23,
        41,
        25,
        42,
        26,
        43,
        46,
        47,
        48,
        26,
        49,
        50
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          49,
          50
        },
        conformers {
          {
            x {
              { -42145, 10, -4 },
              { -44, 10, -3 },
              { -27361, 10, -4 },
              { 28094, 10, -4 },
              { 30106, 10, -4 },
              { 48015, 10, -4 },
              { -5916, 10, -4 },
              { -1119, 10, -3 },
              { -17161, 10, -4 },
              { -2248, 10, -3 },
              { 11563, 10, -4 },
              { -40295, 10, -4 },
              { 24097, 10, -4 },
              { -47506, 10, -4 },
              { -45967, 10, -4 },
              { -60388, 10, -4 },
              { -58849, 10, -4 },
              { 3932, 10, -3 },
              { 41311, 10, -4 },
              { 46498, 10, -4 },
              { -6606, 10, -3 },
              { 44204, 10, -4 },
              { 58223, 10, -4 },
              { -44407, 10, -4 },
              { 55857, 10, -4 },
              { 62877, 10, -4 },
              { 2649, 10, -4 },
              { -9452, 10, -4 },
              { 2232, 10, -4 },
              { -6712, 10, -4 },
              { -14638, 10, -4 },
              { -13121, 10, -4 },
              { -21116, 10, -4 },
              { -30492, 10, -4 },
              { -18932, 10, -4 },
              { 9187, 10, -4 },
              { 13157, 10, -4 },
              { -40606, 10, -4 },
              { -66061, 10, -4 },
              { -63255, 10, -4 },
              { -76085, 10, -4 },
              { 38895, 10, -4 },
              { 64004, 10, -4 },
              { 52386, 10, -4 },
              { 43908, 10, -4 },
              { -39385, 10, -4 },
              { -55114, 10, -4 },
              { -40241, 10, -4 },
              { 59423, 10, -4 },
              { 7194, 10, -3 }
            },
            y {
              { 16362, 10, -4 },
              { 2315, 10, -4 },
              { -2049, 10, -4 },
              { -6004, 10, -4 },
              { 17567, 10, -4 },
              { 25813, 10, -4 },
              { 9235, 10, -4 },
              { 443, 10, -4 },
              { 837, 10, -4 },
              { -7945, 10, -4 },
              { 9443, 10, -4 },
              { -5012, 10, -4 },
              { 6849, 10, -4 },
              { 4247, 10, -4 },
              { -17356, 10, -4 },
              { 1162, 10, -4 },
              { -20441, 10, -4 },
              { -8402, 10, -4 },
              { 14812, 10, -4 },
              { 1996, 10, -4 },
              { -11182, 10, -4 },
              { -21371, 10, -4 },
              { -63, 10, -3 },
              { 27061, 10, -4 },
              { -24065, 10, -4 },
              { -13685, 10, -4 },
              { -7099, 10, -4 },
              { 19143, 10, -4 },
              { 10313, 10, -4 },
              { -4657, 10, -4 },
              { 10402, 10, -4 },
              { -8672, 10, -4 },
              { 609, 10, -3 },
              { -8423, 10, -4 },
              { -18168, 10, -4 },
              { 20128, 10, -4 },
              { 574, 10, -3 },
              { -24884, 10, -4 },
              { 832, 10, -3 },
              { -30067, 10, -4 },
              { -13588, 10, -4 },
              { -29673, 10, -4 },
              { 7234, 10, -4 },
              { 24514, 10, -4 },
              { 34913, 10, -4 },
              { 35977, 10, -4 },
              { 29169, 10, -4 },
              { 2469, 10, -3 },
              { -34285, 10, -4 },
              { -15756, 10, -4 }
            },
            z {
              { 1129, 10, -3 },
              { -1187, 10, -3 },
              { -3904, 10, -4 },
              { -8784, 10, -4 },
              { -4198, 10, -4 },
              { 8644, 10, -4 },
              { 355, 10, -4 },
              { -22265, 10, -4 },
              { 6263, 10, -4 },
              { -1641, 10, -3 },
              { -17438, 10, -4 },
              { 549, 10, -4 },
              { -9611, 10, -4 },
              { 8088, 10, -4 },
              { -2619, 10, -4 },
              { 1246, 10, -3 },
              { 1754, 10, -4 },
              { -1784, 10, -4 },
              { 2738, 10, -4 },
              { 4348, 10, -4 },
              { 9293, 10, -4 },
              { -394, 10, -4 },
              { 11643, 10, -4 },
              { 2137, 10, -4 },
              { 6844, 10, -4 },
              { 1287, 10, -3 },
              { -9064, 10, -4 },
              { -2722, 10, -4 },
              { 7583, 10, -4 },
              { -30857, 10, -4 },
              { -25273, 10, -4 },
              { 9985, 10, -4 },
              { 15004, 10, -4 },
              { -2389, 10, -3 },
              { -1459, 10, -3 },
              { -18022, 10, -4 },
              { -27633, 10, -4 },
              { -8325, 10, -4 },
              { 18346, 10, -4 },
              { -676, 10, -4 },
              { 12707, 10, -4 },
              { -5015, 10, -4 },
              { 16405, 10, -4 },
              { 17681, 10, -4 },
              { 6894, 10, -4 },
              { 599, 10, -3 },
              { 1278, 10, -4 },
              { -7704, 10, -4 },
              { 7749, 10, -4 },
              { 18478, 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 "026E88BC00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1059418, 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 { 56, 10, 0 }
              },
              {
                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 17418093251634743395",
                  "10319926 262 18272099236134176333",
                  "11545043 162 17749380434563908076",
                  "12107183 9 18193000313850689113",
                  "12422481 6 18271526386054368990",
                  "12596602 18 18410292531982049313",
                  "12616971 3 17988635316014100356",
                  "12760667 363 16877662340227770751",
                  "13073987 5 18411702105773079649",
                  "13533116 47 18408044026566392434",
                  "13583140 156 18202273689614113829",
                  "13668630 136 16443068326704257363",
                  "13685833 64 17821728330121344346",
                  "13782708 43 17313098652947353586",
                  "13914758 101 18040713654995589421",
                  "14211702 104 17750808825181870531",
                  "14341114 328 17846497079973183606",
                  "14565420 104 18125152991087225648",
                  "14849402 71 18340763867014259712",
                  "15188451 53 18334574659672363407",
                  "15238133 3 16702017617418313450",
                  "15348495 7 18412544322957743489",
                  "15475509 84 18058729096824195080",
                  "17844677 252 18411143528043559673",
                  "1813 80 17167866369631651893",
                  "18222031 100 16153428363185698380",
                  "19377110 9 17988354978934814678",
                  "20028762 73 18407758136253642554",
                  "21033648 29 16128385839676615433",
                  "22061861 79 15285359539547868171",
                  "221357 26 9655308037961122282",
                  "23516275 100 11311471594959567530",
                  "23522609 53 17534092733825946044",
                  "23559900 14 11747221315930903383",
                  "23569943 247 17387120979806759363",
                  "2748736 6 13542451077887397298",
                  "2838139 119 13183021787397348318",
                  "312425 54 18334861614795371987",
                  "3633792 109 18260815005019603239",
                  "3663271 9 18342461482116109227",
                  "3886686 26 17407410130556305426",
                  "5104073 3 18342457027966238264",
                  "543368 44 11671779360884100763",
                  "5718773 13 17313372384889574266",
                  "5758199 1 18268988873223813712",
                  "7918774 8 16443072681173211091",
                  "86090 222 17822298929465080194",
                  "960060 61 11241968187716309518"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 50429, 10, -2 },
                  { 1848, 10, -2 },
                  { 239, 10, -2 },
                  { 151, 10, -2 },
                  { 166, 10, -2 },
                  { 3, 10, -1 },
                  { 58, 10, -2 },
                  { -674, 10, -2 },
                  { -916, 10, -2 },
                  { -82, 10, -2 },
                  { -46, 10, -2 },
                  { 21, 10, -2 },
                  { 13, 10, -2 },
                  { -72, 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 { 1092574, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2752, 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 "2012.02.08"
            },
            value ivec {
              1,
              132,
              145,
              143,
              43,
              88,
              79,
              71,
              139,
              138,
              66,
              103,
              127,
              57,
              113,
              50,
              140,
              152,
              109,
              161,
              128,
              104,
              153,
              26,
              114,
              51,
              72,
              69,
              158,
              77,
              94,
              156,
              20,
              124,
              23,
              98,
              17,
              83,
              87,
              100,
              142,
              107,
              54,
              119,
              73,
              159,
              47,
              133,
              8,
              78,
              118,
              12,
              112,
              105,
              95,
              91,
              149,
              150,
              2,
              24,
              123,
              13,
              33,
              64,
              147,
              61,
              116,
              166,
              93,
              22,
              137,
              19,
              146,
              99,
              162,
              121,
              89,
              46,
              97,
              110,
              106,
              85,
              41,
              59,
              129,
              39,
              148,
              154,
              125,
              144,
              90,
              92,
              102,
              134,
              120,
              48,
              60,
              10,
              28,
              45,
              70,
              18,
              136,
              4,
              38,
              80,
              157,
              155,
              36,
              151,
              30,
              82,
              111,
              165,
              68,
              81,
              76,
              126,
              29,
              31,
              167,
              130,
              164,
              65,
              108,
              160,
              56,
              131,
              122,
              35,
              55,
              3,
              7,
              135,
              163,
              32,
              75,
              15,
              49,
              141,
              115,
              14,
              34,
              5,
              37,
              25,
              101,
              96,
              67,
              16,
              62,
              84,
              63,
              11,
              40,
              86,
              6,
              52,
              21,
              74,
              42,
              53,
              9,
              58,
              117,
              44,
              27
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "36",
          "1 -0.36",
          "10 0.37",
          "11 0.65",
          "12 0.1",
          "13 0.48",
          "14 0.08",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.31",
          "19 0.41",
          "2 -0.96",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.28",
          "25 -0.15",
          "26 -0.15",
          "27 0.45",
          "3 -0.84",
          "38 0.15",
          "39 0.15",
          "4 -0.62",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.4",
          "45 0.4",
          "49 0.15",
          "5 -0.62",
          "50 0.15",
          "6 -0.9",
          "7 0.5",
          "8 0.5",
          "9 0.37"
        }
      },
      {
        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 {
          "11",
          "1 1 acceptor",
          "1 2 cation",
          "1 2 donor",
          "1 3 cation",
          "1 6 donor",
          "3 4 5 13 cation",
          "3 5 6 19 cation",
          "6 12 14 15 16 17 21 rings",
          "6 18 20 22 23 25 26 rings",
          "6 2 3 7 8 9 10 rings",
          "6 4 5 13 18 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      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 3
    }
  }
}