PC-Compounds ::= {
  {
    id {
      id cid 19686836
    },
    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 {
        s,
        s,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        23,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        29
      },
      aid2 {
        15,
        21,
        22,
        24,
        29,
        23,
        25,
        28,
        24,
        16,
        17,
        22,
        18,
        19,
        23,
        21,
        22,
        46,
        11,
        15,
        20,
        12,
        30,
        31,
        13,
        32,
        33,
        14,
        34,
        35,
        15,
        36,
        37,
        18,
        38,
        39,
        19,
        40,
        41,
        42,
        43,
        44,
        45,
        21,
        24,
        25,
        26,
        27,
        47,
        28,
        48,
        49,
        50,
        51,
        52
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        double,
        single,
        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,
          49,
          50,
          51,
          52
        },
        conformers {
          {
            x {
              { 16316, 10, -4 },
              { 3679, 10, -4 },
              { 37614, 10, -4 },
              { -53279, 10, -4 },
              { -52901, 10, -4 },
              { 44792, 10, -4 },
              { -8107, 10, -4 },
              { -35235, 10, -4 },
              { 14113, 10, -4 },
              { 36939, 10, -4 },
              { 48495, 10, -4 },
              { 52512, 10, -4 },
              { 40244, 10, -4 },
              { 30702, 10, -4 },
              { 28816, 10, -4 },
              { -16621, 10, -4 },
              { -12003, 10, -4 },
              { -31197, 10, -4 },
              { -2665, 10, -3 },
              { 32631, 10, -4 },
              { 21534, 10, -4 },
              { 3248, 10, -4 },
              { -46496, 10, -4 },
              { 38841, 10, -4 },
              { -49997, 10, -4 },
              { -51001, 10, -4 },
              { -54766, 10, -4 },
              { -55792, 10, -4 },
              { 43567, 10, -4 },
              { 57175, 10, -4 },
              { 45655, 10, -4 },
              { 57995, 10, -4 },
              { 59328, 10, -4 },
              { 3492, 10, -3 },
              { 43428, 10, -4 },
              { 21126, 10, -4 },
              { 34944, 10, -4 },
              { -13599, 10, -4 },
              { -1556, 10, -3 },
              { -10588, 10, -4 },
              { -5697, 10, -4 },
              { -37602, 10, -4 },
              { -32619, 10, -4 },
              { -28025, 10, -4 },
              { -29438, 10, -4 },
              { 19255, 10, -4 },
              { -49241, 10, -4 },
              { -56509, 10, -4 },
              { -58335, 10, -4 },
              { 54365, 10, -4 },
              { 38971, 10, -4 },
              { 41751, 10, -4 }
            },
            y {
              { -481, 10, -3 },
              { 37068, 10, -4 },
              { 2288, 10, -3 },
              { -778, 10, -4 },
              { -2908, 10, -4 },
              { 4072, 10, -4 },
              { 14852, 10, -4 },
              { 7837, 10, -4 },
              { 18021, 10, -4 },
              { -11081, 10, -4 },
              { -19056, 10, -4 },
              { -30267, 10, -4 },
              { -37855, 10, -4 },
              { -28609, 10, -4 },
              { -15693, 10, -4 },
              { 1416, 10, -3 },
              { 6484, 10, -4 },
              { 16554, 10, -4 },
              { 8754, 10, -4 },
              { 1685, 10, -4 },
              { 625, 10, -3 },
              { 22253, 10, -4 },
              { -478, 10, -4 },
              { 9224, 10, -4 },
              { -8963, 10, -4 },
              { -22629, 10, -4 },
              { -25131, 10, -4 },
              { -12817, 10, -4 },
              { 30982, 10, -4 },
              { -126, 10, -2 },
              { -2347, 10, -3 },
              { -25987, 10, -4 },
              { -37206, 10, -4 },
              { -42363, 10, -4 },
              { -46076, 10, -4 },
              { -33717, 10, -4 },
              { -26487, 10, -4 },
              { 20829, 10, -4 },
              { 396, 10, -3 },
              { -3964, 10, -4 },
              { 8427, 10, -4 },
              { 15028, 10, -4 },
              { 26885, 10, -4 },
              { 18827, 10, -4 },
              { 1581, 10, -4 },
              { 25338, 10, -4 },
              { -29906, 10, -4 },
              { -34711, 10, -4 },
              { -9574, 10, -4 },
              { 2926, 10, -3 },
              { 28824, 10, -4 },
              { 41468, 10, -4 }
            },
            z {
              { 14586, 10, -4 },
              { 16366, 10, -4 },
              { -13397, 10, -4 },
              { 17299, 10, -4 },
              { -16133, 10, -4 },
              { -24366, 10, -4 },
              { 8682, 10, -4 },
              { 5636, 10, -4 },
              { 1299, 10, -4 },
              { 521, 10, -4 },
              { -4679, 10, -4 },
              { 5034, 10, -4 },
              { 10301, 10, -4 },
              { 18029, 10, -4 },
              { 10707, 10, -4 },
              { 205, 10, -2 },
              { -2604, 10, -4 },
              { 16729, 10, -4 },
              { -6299, 10, -4 },
              { -4184, 10, -4 },
              { 2598, 10, -4 },
              { 8489, 10, -4 },
              { 7016, 10, -4 },
              { -14788, 10, -4 },
              { -432, 10, -3 },
              { -5522, 10, -4 },
              { -18932, 10, -4 },
              { -24972, 10, -4 },
              { -23595, 10, -4 },
              { -6428, 10, -4 },
              { -14312, 10, -4 },
              { 13525, 10, -4 },
              { -13, 10, -4 },
              { 1826, 10, -4 },
              { 1681, 10, -3 },
              { 19553, 10, -4 },
              { 27922, 10, -4 },
              { 28604, 10, -4 },
              { 24422, 10, -4 },
              { 382, 10, -4 },
              { -1134, 10, -3 },
              { 25467, 10, -4 },
              { 1334, 10, -3 },
              { -10407, 10, -4 },
              { -14019, 10, -4 },
              { -355, 10, -3 },
              { 2273, 10, -4 },
              { -23612, 10, -4 },
              { -34957, 10, -4 },
              { -23955, 10, -4 },
              { -33285, 10, -4 },
              { -21093, 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 "012C65B400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 811157, 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 { 4573, 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 {
                  "10319926 262 15841562872968661891",
                  "10462674 125 11308629482060670149",
                  "10622 236 18192144906441248570",
                  "10928967 22 18273210920000644367",
                  "11069576 57 18408040689403612470",
                  "11545043 162 15482685584518361301",
                  "11763715 3 18200036123585961064",
                  "12616971 3 18335710390542939121",
                  "13009979 54 18125164831957918200",
                  "13383661 66 17396707953262214907",
                  "13422730 153 18260553320824528158",
                  "13911987 19 17608404485873405044",
                  "14480069 147 18335146440316520307",
                  "14848178 5 18200292404205300491",
                  "15188451 53 16773217566696082303",
                  "15250474 111 18413670205975347775",
                  "15537594 2 18341061782602779939",
                  "15705408 1 17970651610026705788",
                  "16992828 155 14355707283864269151",
                  "17138139 8 18199187480317344950",
                  "17857418 61 18343012277396764287",
                  "19319366 153 18337110197968546886",
                  "21223535 225 16371837444782165485",
                  "21703447 108 17772737498076508585",
                  "22393880 68 16588029000171600115",
                  "235170 7 16950282923095449663",
                  "23522609 53 18125753208187057169",
                  "25222932 49 18058717130680401764",
                  "2838139 119 12540706907034700818",
                  "312425 83 17676754423511577885",
                  "314194 84 18411141350589819995",
                  "34797466 226 16515688875032654719",
                  "4015057 19 17895205384743355808",
                  "44062 13 18339632327461396581",
                  "46194498 28 16444490055278732157",
                  "463206 1 18410855451923986283",
                  "5104073 3 17275102868987516139",
                  "5223283 242 16662042526811300231",
                  "6677587 24 17099441699698698300",
                  "6823239 73 16845581936798701788",
                  "7471813 234 18263649464016928624",
                  "7970288 3 18201149966918560871",
                  "960060 61 18187075178963991493"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 56609, 10, -2 },
                  { 145, 10, -1 },
                  { 423, 10, -2 },
                  { 237, 10, -2 },
                  { 1267, 10, -2 },
                  { 17, 10, -2 },
                  { -91, 10, -2 },
                  { 1125, 10, -2 },
                  { -673, 10, -2 },
                  { -432, 10, -2 },
                  { 73, 10, -2 },
                  { 8, 10, -2 },
                  { -65, 10, -2 },
                  { -562, 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 { 1190495, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3215, 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 "2012.02.08"
            },
            value ivec {
              1,
              83,
              96,
              32,
              50,
              72,
              110,
              107,
              106,
              100,
              49,
              43,
              109,
              40,
              15,
              53,
              75,
              112,
              101,
              3,
              31,
              91,
              104,
              123,
              34,
              21,
              76,
              120,
              60,
              68,
              29,
              51,
              69,
              77,
              90,
              108,
              87,
              119,
              22,
              105,
              118,
              114,
              17,
              25,
              98,
              55,
              11,
              88,
              13,
              59,
              82,
              95,
              5,
              67,
              45,
              103,
              33,
              86,
              71,
              16,
              64,
              92,
              78,
              47,
              89,
              62,
              63,
              58,
              85,
              66,
              113,
              70,
              48,
              39,
              81,
              38,
              94,
              9,
              73,
              35,
              80,
              4,
              28,
              20,
              116,
              79,
              44,
              7,
              97,
              37,
              93,
              65,
              14,
              56,
              26,
              18,
              46,
              84,
              24,
              102,
              57,
              74,
              8,
              12,
              42,
              23,
              30,
              52,
              121,
              111,
              19,
              6,
              117,
              10,
              27,
              61,
              36,
              2,
              54,
              122,
              99,
              115,
              41
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "31",
          "1 -0.08",
          "10 -0.18",
          "11 0.18",
          "14 0.18",
          "15 -0.14",
          "16 0.3",
          "17 0.3",
          "18 0.3",
          "19 0.3",
          "2 -0.38",
          "20 -0.09",
          "21 0.1",
          "22 0.5",
          "23 0.71",
          "24 0.81",
          "25 0.05",
          "26 -0.15",
          "27 -0.15",
          "28 -0.01",
          "29 0.28",
          "3 -0.43",
          "4 -0.57",
          "46 0.37",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.28",
          "6 -0.57",
          "7 -0.66",
          "8 -0.66",
          "9 -0.49"
        }
      },
      {
        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 { 9, 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 {
          "9",
          "1 2 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 9 donor",
          "5 1 10 15 20 21 rings",
          "5 5 25 26 27 28 rings",
          "6 10 11 12 13 14 15 rings",
          "6 7 8 16 17 18 19 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 4
    }
  }
}