PC-Compounds ::= {
  {
    id {
      id cid 53257011
    },
    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
      },
      element {
        cl,
        cl,
        s,
        s,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        19,
        20,
        12,
        14,
        14,
        11,
        13,
        10,
        11,
        14,
        13,
        15,
        32,
        18,
        26,
        13,
        28,
        29,
        12,
        16,
        18,
        30,
        31,
        17,
        33,
        19,
        20,
        21,
        22,
        23,
        25,
        34,
        24,
        35,
        24,
        36,
        37,
        27,
        38,
        27,
        39,
        40
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 12,
        ltop 3,
        lbottom 11,
        right 16,
        rtop 17,
        rbottom 33,
        parity same,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { -32072, 10, -4 },
              { -52249, 10, -4 },
              { -15468, 10, -4 },
              { 11654, 10, -4 },
              { -9739, 10, -4 },
              { 1999, 10, -3 },
              { 1963, 10, -4 },
              { 3703, 10, -3 },
              { 48645, 10, -4 },
              { 14304, 10, -4 },
              { -8915, 10, -4 },
              { -19922, 10, -4 },
              { 23783, 10, -4 },
              { 561, 10, -4 },
              { 48192, 10, -4 },
              { -31673, 10, -4 },
              { -42986, 10, -4 },
              { 52233, 10, -4 },
              { -43895, 10, -4 },
              { -52791, 10, -4 },
              { 59287, 10, -4 },
              { -5461, 10, -3 },
              { -63507, 10, -4 },
              { -64414, 10, -4 },
              { 62892, 10, -4 },
              { 52322, 10, -4 },
              { 59382, 10, -4 },
              { 1201, 10, -3 },
              { 18865, 10, -4 },
              { 45462, 10, -4 },
              { 56545, 10, -4 },
              { 39155, 10, -4 },
              { -33592, 10, -4 },
              { 61977, 10, -4 },
              { -55477, 10, -4 },
              { -71238, 10, -4 },
              { -72755, 10, -4 },
              { 68425, 10, -4 },
              { 49341, 10, -4 },
              { 62084, 10, -4 }
            },
            y {
              { 20949, 10, -4 },
              { -18205, 10, -4 },
              { 2164, 10, -4 },
              { -645, 10, -4 },
              { -24077, 10, -4 },
              { -668, 10, -3 },
              { -145, 10, -2 },
              { -17386, 10, -4 },
              { 13108, 10, -4 },
              { -22142, 10, -4 },
              { -16351, 10, -4 },
              { -7292, 10, -4 },
              { -14589, 10, -4 },
              { -508, 10, -3 },
              { -11181, 10, -4 },
              { -6759, 10, -4 },
              { 2017, 10, -4 },
              { 1732, 10, -4 },
              { 14791, 10, -4 },
              { -2471, 10, -4 },
              { 1406, 10, -4 },
              { 23083, 10, -4 },
              { 5819, 10, -4 },
              { 18597, 10, -4 },
              { 13536, 10, -4 },
              { 24703, 10, -4 },
              { 25453, 10, -4 },
              { -31676, 10, -4 },
              { -24311, 10, -4 },
              { -9422, 10, -4 },
              { -18269, 10, -4 },
              { -24002, 10, -4 },
              { -13179, 10, -4 },
              { -7946, 10, -4 },
              { 33068, 10, -4 },
              { 2487, 10, -4 },
              { 25052, 10, -4 },
              { 13704, 10, -4 },
              { 33709, 10, -4 },
              { 35024, 10, -4 }
            },
            z {
              { 19867, 10, -4 },
              { -12736, 10, -4 },
              { -13047, 10, -4 },
              { -25751, 10, -4 },
              { 14057, 10, -4 },
              { 15356, 10, -4 },
              { -3944, 10, -4 },
              { 3728, 10, -4 },
              { 10353, 10, -4 },
              { -2316, 10, -4 },
              { 46, 10, -2 },
              { 551, 10, -4 },
              { 6754, 10, -4 },
              { -14068, 10, -4 },
              { 10497, 10, -4 },
              { 6842, 10, -4 },
              { 3304, 10, -4 },
              { 3991, 10, -4 },
              { 8829, 10, -4 },
              { -5544, 10, -4 },
              { -7931, 10, -4 },
              { 5505, 10, -4 },
              { -8868, 10, -4 },
              { -3345, 10, -4 },
              { -13692, 10, -4 },
              { 4454, 10, -4 },
              { -7444, 10, -4 },
              { 2575, 10, -4 },
              { -12012, 10, -4 },
              { 20966, 10, -4 },
              { 10419, 10, -4 },
              { -3682, 10, -4 },
              { 15414, 10, -4 },
              { -12724, 10, -4 },
              { 9715, 10, -4 },
              { -15746, 10, -4 },
              { -5935, 10, -4 },
              { -23034, 10, -4 },
              { 9721, 10, -4 },
              { -11755, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "032CA33300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 600023, 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 { 40598, 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 {
                  "10319926 262 13623536749242419125",
                  "10591671 39 17418372510877756341",
                  "10670039 82 16988572264555620528",
                  "10674148 151 18262248802874284164",
                  "10693767 8 11455882534039137708",
                  "10906281 52 17967824850655968934",
                  "11112241 14 17095243618412136865",
                  "11991303 11 16630519691356327823",
                  "12422481 6 17095241423488546302",
                  "12596602 18 18040436585800743667",
                  "1361 4 9799392443468518232",
                  "13782708 43 11167939169213643653",
                  "14251751 18 10881398755287232724",
                  "14251764 30 8934995962844175191",
                  "14347332 77 10807944751375320242",
                  "14528608 73 18343300383771091162",
                  "14840074 17 17385444345154789356",
                  "15163728 17 17559974154847464970",
                  "15183329 4 12607402195933191300",
                  "15326921 28 11820366215680322391",
                  "15475509 35 11819284377283162716",
                  "15840311 113 18261112911992224229",
                  "15961568 22 18202004291737766865",
                  "17980427 23 18333734624230567607",
                  "19784866 140 12175619560147382351",
                  "19958102 18 14620793799308025116",
                  "20511986 3 18188199915351324375",
                  "20567600 234 18333168362503776541",
                  "21033648 29 16298379116423422703",
                  "21344244 181 12175613001569168781",
                  "21521239 73 12823290191423639036",
                  "21637258 2 10953748823997959667",
                  "21641784 216 15698005093789991579",
                  "21781051 124 15482385482078818831",
                  "22122407 14 18341337751215516440",
                  "23536364 44 13398356720186513091",
                  "23559900 14 17273127982816976263",
                  "23569914 152 10445150848600171161",
                  "249057 25 18059292041843787010",
                  "2748736 6 18261106409195550912",
                  "2838139 119 18060133228299986040",
                  "328310 630 18408886226809180941",
                  "33382 64 7997967985951490958",
                  "3472631 163 18342460357008660014",
                  "34797466 226 17846222133510364791",
                  "394071 54 17312825996187147276",
                  "4169191 19 17604151535708971612",
                  "439807 62 9511167556865181777",
                  "5104073 3 17748823051373568362",
                  "54583773 228 18410568489097130237",
                  "59682541 52 16128660708761607428",
                  "59755656 215 14908180845682747687",
                  "7970288 3 9222070752660761977"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 5404, 10, -1 },
                  { 183, 10, -1 },
                  { 275, 10, -2 },
                  { 175, 10, -2 },
                  { 57, 10, -1 },
                  { 76, 10, -2 },
                  { -45, 10, -2 },
                  { 1183, 10, -2 },
                  { -229, 10, -2 },
                  { 33, 10, -2 },
                  { 63, 10, -2 },
                  { 38, 10, -2 },
                  { 4, 10, -2 },
                  { -19, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1119269, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3119, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              197,
              216,
              120,
              4,
              251,
              76,
              105,
              159,
              151,
              253,
              134,
              104,
              147,
              234,
              146,
              79,
              87,
              145,
              194,
              26,
              220,
              249,
              186,
              98,
              217,
              162,
              77,
              78,
              227,
              92,
              160,
              222,
              239,
              196,
              39,
              198,
              202,
              102,
              190,
              200,
              97,
              169,
              66,
              81,
              171,
              33,
              236,
              247,
              107,
              106,
              101,
              213,
              177,
              237,
              165,
              174,
              252,
              225,
              166,
              82,
              245,
              163,
              149,
              242,
              53,
              100,
              136,
              250,
              27,
              89,
              207,
              175,
              10,
              150,
              24,
              244,
              90,
              131,
              130,
              128,
              154,
              238,
              158,
              111,
              51,
              215,
              192,
              243,
              123,
              122,
              155,
              203,
              142,
              65,
              156,
              181,
              96,
              37,
              223,
              214,
              57,
              94,
              60,
              141,
              231,
              168,
              114,
              7,
              176,
              148,
              254,
              45,
              189,
              184,
              125,
              110,
              219,
              118,
              72,
              52,
              23,
              56,
              126,
              70,
              182,
              15,
              64,
              31,
              59,
              232,
              127,
              119,
              113,
              248,
              108,
              178,
              22,
              226,
              195,
              28,
              137,
              157,
              43,
              143,
              124,
              63,
              91,
              19,
              221,
              140,
              48,
              73,
              12,
              224,
              30,
              161,
              13,
              240,
              9,
              211,
              206,
              188,
              191,
              187,
              218,
              49,
              3,
              112,
              229,
              25,
              69,
              144,
              180,
              32,
              34,
              209,
              29,
              183,
              47,
              75,
              95,
              86,
              152,
              139,
              2,
              193,
              205,
              235,
              179,
              246,
              129,
              233,
              14,
              115,
              62,
              5,
              74,
              172,
              16,
              138,
              164,
              208,
              85,
              133,
              35,
              55,
              135,
              241,
              61,
              88,
              41,
              170,
              71,
              54,
              228,
              44,
              20,
              109,
              58,
              230,
              117,
              42,
              201,
              93,
              80,
              83,
              185,
              8,
              46,
              36,
              199,
              132,
              121,
              116,
              153,
              99,
              21,
              173,
              204,
              38,
              167,
              84,
              67,
              11,
              103,
              68,
              212,
              6,
              18,
              210,
              17,
              50,
              40
            }
          }
        }
      }
    },
    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 -0.18",
          "10 0.36",
          "11 0.62",
          "12 0.12",
          "13 0.57",
          "14 0.58",
          "15 0.44",
          "16 -0.18",
          "17 0.03",
          "18 0.17",
          "19 0.18",
          "2 -0.18",
          "20 0.18",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 0.16",
          "27 -0.15",
          "3 -0.24",
          "32 0.37",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.38",
          "40 0.15",
          "5 -0.57",
          "6 -0.57",
          "7 -0.42",
          "8 -0.73",
          "9 -0.62"
        }
      },
      {
        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 { 64, 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 {
          "8",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 8 donor",
          "1 9 acceptor",
          "5 3 7 11 12 14 rings",
          "6 17 19 20 22 23 24 rings",
          "6 9 18 21 25 26 27 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}