PC-Compounds ::= {
  {
    id {
      id cid 196216
    },
    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
      },
      element {
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16
      },
      aid2 {
        11,
        3,
        4,
        7,
        17,
        6,
        8,
        18,
        5,
        19,
        20,
        9,
        21,
        22,
        11,
        23,
        24,
        10,
        25,
        26,
        27,
        28,
        10,
        12,
        29,
        13,
        30,
        31,
        14,
        32,
        15,
        16,
        33,
        34,
        35,
        36,
        37,
        38
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 2,
        above 3,
        top 4,
        bottom 7,
        below 17,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 3,
        above 2,
        top 6,
        bottom 8,
        below 18,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -2457, 10, -3 },
              { 17588, 10, -4 },
              { 2554, 10, -4 },
              { 20255, 10, -4 },
              { 3479, 10, -3 },
              { -4681, 10, -4 },
              { 23722, 10, -4 },
              { -3292, 10, -4 },
              { 38629, 10, -4 },
              { 33114, 10, -4 },
              { -19654, 10, -4 },
              { 46765, 10, -4 },
              { -28033, 10, -4 },
              { -40618, 10, -4 },
              { -49247, 10, -4 },
              { -47322, 10, -4 },
              { 22361, 10, -4 },
              { 917, 10, -4 },
              { 13987, 10, -4 },
              { 18245, 10, -4 },
              { 36202, 10, -4 },
              { 41397, 10, -4 },
              { -344, 10, -3 },
              { -903, 10, -4 },
              { 2038, 10, -3 },
              { -4114, 10, -4 },
              { -13334, 10, -4 },
              { 2819, 10, -4 },
              { 36847, 10, -4 },
              { 50882, 10, -4 },
              { 49531, 10, -4 },
              { -23152, 10, -4 },
              { -58415, 10, -4 },
              { -44055, 10, -4 },
              { -51949, 10, -4 },
              { -55423, 10, -4 },
              { -40547, 10, -4 },
              { -51736, 10, -4 }
            },
            y {
              { -1306, 10, -3 },
              { -11614, 10, -4 },
              { -13835, 10, -4 },
              { -2154, 10, -4 },
              { 2607, 10, -4 },
              { -763, 10, -4 },
              { -6398, 10, -4 },
              { -19689, 10, -4 },
              { 9099, 10, -4 },
              { 3175, 10, -4 },
              { -2584, 10, -4 },
              { 19751, 10, -4 },
              { 9423, 10, -4 },
              { 9107, 10, -4 },
              { 21066, 10, -4 },
              { -4131, 10, -4 },
              { -21287, 10, -4 },
              { -21149, 10, -4 },
              { 68, 10, -2 },
              { -729, 10, -3 },
              { 9521, 10, -4 },
              { -5979, 10, -4 },
              { 6803, 10, -4 },
              { 3425, 10, -4 },
              { -10705, 10, -4 },
              { -1225, 10, -3 },
              { -23712, 10, -4 },
              { -28012, 10, -4 },
              { 662, 10, -3 },
              { 24095, 10, -4 },
              { 24397, 10, -4 },
              { 19009, 10, -4 },
              { 20709, 10, -4 },
              { 30407, 10, -4 },
              { 21351, 10, -4 },
              { -295, 10, -3 },
              { -11543, 10, -4 },
              { -808, 10, -3 }
            },
            z {
              { 10195, 10, -4 },
              { -985, 10, -4 },
              { 676, 10, -4 },
              { -12844, 10, -4 },
              { -13047, 10, -4 },
              { 4251, 10, -4 },
              { 1178, 10, -3 },
              { -12189, 10, -4 },
              { 34, 10, -4 },
              { 12081, 10, -4 },
              { 6093, 10, -4 },
              { 542, 10, -4 },
              { 3271, 10, -4 },
              { -1448, 10, -4 },
              { -4365, 10, -4 },
              { -4046, 10, -4 },
              { -3077, 10, -4 },
              { 8709, 10, -4 },
              { -12727, 10, -4 },
              { -2232, 10, -3 },
              { -21444, 10, -4 },
              { -14823, 10, -4 },
              { -3541, 10, -4 },
              { 13644, 10, -4 },
              { 21186, 10, -4 },
              { -20183, 10, -4 },
              { -10507, 10, -4 },
              { -15856, 10, -4 },
              { 21685, 10, -4 },
              { -8511, 10, -4 },
              { 9954, 10, -4 },
              { 4813, 10, -4 },
              { 1608, 10, -4 },
              { -198, 10, -3 },
              { -14969, 10, -4 },
              { -11339, 10, -4 },
              { -8394, 10, -4 },
              { 516, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0002FE780000002A"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 314377, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 20297, 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 {
                  "10498660 4 18343587334467380257",
                  "10618630 7 10737282450551508910",
                  "11089746 13 18334006199217840076",
                  "11128504 68 15195565736110974792",
                  "11543360 7 15841545275944266041",
                  "12032990 46 9151173147083035867",
                  "122479 349 18335703879298775554",
                  "12251169 10 16008748022028251402",
                  "12616999 72 16559032679650290164",
                  "12633257 1 15357975724342714200",
                  "12670546 177 17275100660836450197",
                  "12670546 56 17385712578631190617",
                  "12788726 201 16736951420393164770",
                  "128620 24 16988839480108655785",
                  "13675066 3 12973888113237091343",
                  "14123255 52 18410856602974597390",
                  "14178342 30 16081381785786604811",
                  "1420 369 8935010273759912984",
                  "14251710 61 9727636098409883780",
                  "14251764 30 11959441362401826261",
                  "14252887 29 12540699214932513080",
                  "14576447 43 13326858820843758684",
                  "14957384 54 18337664321648357440",
                  "15188451 53 13984958363344875673",
                  "15239191 94 11527944539219084981",
                  "15527383 91 17531237315450862834",
                  "15885798 251 10809343330318689207",
                  "17834072 32 18340487862897170224",
                  "18186145 218 17417820525559370011",
                  "18915474 69 12319445610850746297",
                  "193927 3 10807935989488997101",
                  "19422 9 10807932682622505619",
                  "19782 4 18408885131080843421",
                  "19784866 135 10737550731240870220",
                  "19784866 240 10303547125301800480",
                  "200 152 13901915517988492478",
                  "20645477 70 17274553044048346062",
                  "20767249 442 18410013234448106238",
                  "20871999 31 17417523735103848159",
                  "21503847 285 17748835141832892268",
                  "21713013 43 12679463062562190481",
                  "22094290 60 12607407676395876451",
                  "22646028 28 9223237346975856828",
                  "22950370 63 10807929405810151049",
                  "231179 274 18341897411387200504",
                  "23227448 37 18056476390154666228",
                  "23402539 116 18059849584892045148",
                  "23402655 69 17275106115244423193",
                  "23557571 272 18271532004066919875",
                  "23559900 14 18193555571301606771",
                  "23590187 173 18342453703619281265",
                  "2838139 119 18341608287195743444",
                  "3060560 45 16200425867203454452",
                  "328317 168 18343016705344217429",
                  "341906 21 18259704505863007797",
                  "351380 180 18410853244210172544",
                  "4028521 119 18060703909120427036",
                  "42 15 11818991881209068245",
                  "465052 167 9799393569250992889",
                  "4990 188 16845575300847174846",
                  "5104073 3 18041001692117956441",
                  "633830 44 18264484001726610151"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 3234, 10, -1 },
                  { 103, 10, -1 },
                  { 189, 10, -2 },
                  { 121, 10, -2 },
                  { 569, 10, -2 },
                  { 25, 10, -2 },
                  { 8, 10, -2 },
                  { 689, 10, -2 },
                  { 88, 10, -2 },
                  { 37, 10, -2 },
                  { 3, 10, -1 },
                  { -75, 10, -2 },
                  { -23, 10, -2 },
                  { 31, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 644915, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1905, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              42,
              123,
              9,
              140,
              111,
              118,
              116,
              124,
              86,
              117,
              126,
              109,
              127,
              19,
              150,
              128,
              16,
              83,
              159,
              17,
              145,
              136,
              170,
              166,
              96,
              168,
              152,
              21,
              122,
              129,
              53,
              8,
              100,
              77,
              161,
              146,
              22,
              142,
              165,
              70,
              134,
              54,
              137,
              87,
              119,
              108,
              88,
              115,
              121,
              33,
              132,
              104,
              13,
              94,
              130,
              48,
              110,
              169,
              58,
              31,
              163,
              154,
              97,
              3,
              67,
              151,
              156,
              158,
              155,
              98,
              62,
              69,
              171,
              147,
              64,
              92,
              4,
              29,
              47,
              59,
              138,
              71,
              44,
              18,
              73,
              144,
              157,
              162,
              99,
              40,
              133,
              15,
              120,
              149,
              84,
              57,
              112,
              5,
              85,
              50,
              160,
              52,
              55,
              131,
              68,
              76,
              148,
              89,
              27,
              125,
              153,
              26,
              164,
              37,
              79,
              10,
              81,
              167,
              106,
              93,
              75,
              45,
              20,
              82,
              107,
              34,
              105,
              41,
              139,
              61,
              90,
              72,
              135,
              74,
              7,
              43,
              23,
              101,
              36,
              12,
              63,
              60,
              56,
              6,
              24,
              141,
              95,
              113,
              35,
              14,
              1,
              32,
              25,
              51,
              49,
              46,
              80,
              28,
              114,
              30,
              102,
              2,
              143,
              103,
              11,
              38,
              91,
              65,
              78,
              66,
              39
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "18",
          "1 -0.57",
          "10 -0.15",
          "11 0.49",
          "12 -0.3",
          "13 -0.14",
          "14 -0.28",
          "15 0.14",
          "16 0.14",
          "2 0.14",
          "25 0.15",
          "29 0.15",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "5 0.14",
          "6 0.06",
          "7 -0.29",
          "9 -0.14"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 46, 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 {
          "4",
          "1 1 acceptor",
          "1 8 hydrophobe",
          "3 14 15 16 hydrophobe",
          "6 2 4 5 7 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 5
    }
  }
}