PC-Compounds ::= {
  {
    id {
      id cid 57109
    },
    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,
        66,
        67,
        68,
        69,
        70
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        23,
        23,
        24,
        24,
        24,
        25,
        26,
        26,
        26,
        27,
        28,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        32,
        33,
        34,
        34,
        34,
        35,
        36,
        36,
        36
      },
      aid2 {
        12,
        13,
        15,
        21,
        23,
        27,
        22,
        63,
        22,
        25,
        29,
        67,
        35,
        10,
        11,
        37,
        38,
        12,
        39,
        40,
        13,
        14,
        22,
        41,
        16,
        17,
        42,
        16,
        17,
        43,
        25,
        19,
        20,
        44,
        45,
        21,
        46,
        47,
        23,
        48,
        49,
        50,
        51,
        52,
        53,
        26,
        27,
        29,
        32,
        28,
        54,
        55,
        30,
        34,
        56,
        57,
        31,
        33,
        58,
        33,
        35,
        59,
        60,
        61,
        62,
        64,
        65,
        66,
        36,
        68,
        69,
        70
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 1,
        top 10,
        bottom 22,
        below 41,
        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,
          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,
          66,
          67,
          68,
          69,
          70
        },
        conformers {
          {
            x {
              { 62833, 10, -4 },
              { 19067, 10, -4 },
              { -2838, 10, -3 },
              { 95371, 10, -4 },
              { 84146, 10, -4 },
              { 4716, 10, -4 },
              { -68498, 10, -4 },
              { -83432, 10, -4 },
              { 57172, 10, -4 },
              { 68813, 10, -4 },
              { 47112, 10, -4 },
              { 73154, 10, -4 },
              { 50489, 10, -4 },
              { 34227, 10, -4 },
              { 28161, 10, -4 },
              { 40988, 10, -4 },
              { 24794, 10, -4 },
              { -3154, 10, -4 },
              { 665, 10, -3 },
              { -16689, 10, -4 },
              { 20337, 10, -4 },
              { 84516, 10, -4 },
              { -26635, 10, -4 },
              { -48426, 10, -4 },
              { 11468, 10, -4 },
              { -43361, 10, -4 },
              { -40662, 10, -4 },
              { -35303, 10, -4 },
              { -60904, 10, -4 },
              { -45375, 10, -4 },
              { -65618, 10, -4 },
              { 5466, 10, -4 },
              { -57853, 10, -4 },
              { -29905, 10, -4 },
              { -78618, 10, -4 },
              { -86667, 10, -4 },
              { 52521, 10, -4 },
              { 6083, 10, -3 },
              { 76987, 10, -4 },
              { 65574, 10, -4 },
              { 7631, 10, -3 },
              { 31801, 10, -4 },
              { 44078, 10, -4 },
              { -4436, 10, -4 },
              { 1023, 10, -4 },
              { 7781, 10, -4 },
              { 2491, 10, -4 },
              { -15471, 10, -4 },
              { -20686, 10, -4 },
              { 26884, 10, -4 },
              { 24492, 10, -4 },
              { -36127, 10, -4 },
              { -22897, 10, -4 },
              { -37015, 10, -4 },
              { -51528, 10, -4 },
              { -41524, 10, -4 },
              { -2689, 10, -3 },
              { -39388, 10, -4 },
              { -5432, 10, -4 },
              { 8813, 10, -4 },
              { 8233, 10, -4 },
              { -6118, 10, -3 },
              { 102938, 10, -4 },
              { -23277, 10, -4 },
              { -38058, 10, -4 },
              { -24188, 10, -4 },
              { -62967, 10, -4 },
              { -83934, 10, -4 },
              { -84987, 10, -4 },
              { -97326, 10, -4 }
            },
            y {
              { -4038, 10, -4 },
              { -13788, 10, -4 },
              { -1163, 10, -3 },
              { 6882, 10, -4 },
              { -12631, 10, -4 },
              { 7469, 10, -4 },
              { 6375, 10, -4 },
              { 20327, 10, -4 },
              { 24715, 10, -4 },
              { 17991, 10, -4 },
              { 14468, 10, -4 },
              { 5806, 10, -4 },
              { 881, 10, -4 },
              { 18498, 10, -4 },
              { -4436, 10, -4 },
              { -8547, 10, -4 },
              { 9078, 10, -4 },
              { -25425, 10, -4 },
              { -33474, 10, -4 },
              { -32433, 10, -4 },
              { -26832, 10, -4 },
              { -1202, 10, -4 },
              { -24301, 10, -4 },
              { -2627, 10, -4 },
              { 13583, 10, -4 },
              { -5803, 10, -4 },
              { -5703, 10, -4 },
              { 578, 10, -3 },
              { 3391, 10, -4 },
              { -2759, 10, -4 },
              { 6335, 10, -4 },
              { 26012, 10, -4 },
              { 326, 10, -3 },
              { 2355, 10, -4 },
              { 12607, 10, -4 },
              { 9815, 10, -4 },
              { 32023, 10, -4 },
              { 3007, 10, -3 },
              { 25163, 10, -4 },
              { 14865, 10, -4 },
              { 8422, 10, -4 },
              { 29094, 10, -4 },
              { -1895, 10, -3 },
              { -15443, 10, -4 },
              { -24061, 10, -4 },
              { -4359, 10, -3 },
              { -34414, 10, -4 },
              { -42333, 10, -4 },
              { -33883, 10, -4 },
              { -32854, 10, -4 },
              { -26529, 10, -4 },
              { -29787, 10, -4 },
              { -22832, 10, -4 },
              { -14757, 10, -4 },
              { -8753, 10, -4 },
              { 1478, 10, -3 },
              { 8303, 10, -4 },
              { -4994, 10, -4 },
              { 2502, 10, -3 },
              { 2702, 10, -3 },
              { 34856, 10, -4 },
              { 5574, 10, -4 },
              { 2469, 10, -4 },
              { -6346, 10, -4 },
              { 132, 10, -4 },
              { 10773, 10, -4 },
              { 7298, 10, -4 },
              { 1701, 10, -3 },
              { -404, 10, -4 },
              { 10783, 10, -4 }
            },
            z {
              { 2783, 10, -4 },
              { -12192, 10, -4 },
              { 5862, 10, -4 },
              { 11092, 10, -4 },
              { 14675, 10, -4 },
              { -20075, 10, -4 },
              { -1323, 10, -3 },
              { 3926, 10, -4 },
              { 4485, 10, -4 },
              { 11639, 10, -4 },
              { 66, 10, -4 },
              { 3621, 10, -4 },
              { -638, 10, -4 },
              { -3681, 10, -4 },
              { -824, 10, -3 },
              { -4642, 10, -4 },
              { -7801, 10, -4 },
              { 2884, 10, -4 },
              { -5701, 10, -4 },
              { 3886, 10, -4 },
              { -6573, 10, -4 },
              { 10364, 10, -4 },
              { 12049, 10, -4 },
              { -3914, 10, -4 },
              { -11571, 10, -4 },
              { -1762, 10, -3 },
              { 7258, 10, -4 },
              { -23627, 10, -4 },
              { -2292, 10, -4 },
              { 20052, 10, -4 },
              { 10502, 10, -4 },
              { -5116, 10, -4 },
              { 21675, 10, -4 },
              { -37422, 10, -4 },
              { 12441, 10, -4 },
              { 25075, 10, -4 },
              { 11199, 10, -4 },
              { -4359, 10, -4 },
              { 12979, 10, -4 },
              { 2166, 10, -3 },
              { -6561, 10, -4 },
              { -3392, 10, -4 },
              { -5188, 10, -4 },
              { -1456, 10, -4 },
              { 12933, 10, -4 },
              { -1637, 10, -4 },
              { -15808, 10, -4 },
              { 8426, 10, -4 },
              { -6226, 10, -4 },
              { -12976, 10, -4 },
              { 3586, 10, -4 },
              { 12564, 10, -4 },
              { 22245, 10, -4 },
              { -17233, 10, -4 },
              { -24322, 10, -4 },
              { -24353, 10, -4 },
              { -17054, 10, -4 },
              { 2884, 10, -3 },
              { -4952, 10, -4 },
              { 5243, 10, -4 },
              { -10905, 10, -4 },
              { 31755, 10, -4 },
              { 15506, 10, -4 },
              { -36982, 10, -4 },
              { -44377, 10, -4 },
              { -41454, 10, -4 },
              { -21138, 10, -4 },
              { 32831, 10, -4 },
              { 28581, 10, -4 },
              { 22794, 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 "0000DF1500000006"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1023669, 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 { 66081, 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 {
                  "11374522 81 17774731883942449174",
                  "12035758 1 17967255303991009455",
                  "12124843 1 12607136062886000369",
                  "12422481 6 17894915186529610054",
                  "12677640 9 17971755725296245338",
                  "13402501 40 18040152903564296487",
                  "14017581 57 18340767031529203615",
                  "14279260 333 15719379621577954800",
                  "14289278 72 15647063658954690619",
                  "14394314 77 18273220777304010505",
                  "150020 25 13254791348317857026",
                  "15183329 4 11169908386397955360",
                  "19302320 297 18334867142197092808",
                  "20511986 3 17632573843026406933",
                  "20587220 17 18129948850137272621",
                  "21033648 29 17894638032986630007",
                  "21298829 104 18343869900982800249",
                  "25269216 80 14490470834654391546",
                  "3178227 256 18333730217894814692",
                  "397638 26 18187365449706878506",
                  "4093350 32 17703799071817100575",
                  "5385378 56 18334297526475670139",
                  "54039377 194 14923946743198595197"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 69391, 10, -2 },
                  { 2724, 10, -2 },
                  { 293, 10, -2 },
                  { 23, 10, -1 },
                  { 1088, 10, -2 },
                  { 197, 10, -2 },
                  { 129, 10, -2 },
                  { -1395, 10, -2 },
                  { -1726, 10, -2 },
                  { 95, 10, -2 },
                  { -23, 10, -2 },
                  { -427, 10, -2 },
                  { -38, 10, -2 },
                  { -38, 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 { 1463472, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3891, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              6,
              65,
              192,
              59,
              11,
              51,
              36,
              188,
              208,
              158,
              87,
              26,
              155,
              154,
              25,
              153,
              150,
              143,
              93,
              67,
              132,
              23,
              112,
              157,
              73,
              166,
              135,
              160,
              14,
              220,
              168,
              4,
              185,
              125,
              147,
              218,
              47,
              88,
              34,
              142,
              145,
              90,
              74,
              39,
              24,
              196,
              69,
              42,
              141,
              3,
              12,
              204,
              217,
              216,
              20,
              9,
              139,
              126,
              161,
              78,
              200,
              76,
              53,
              56,
              41,
              140,
              195,
              71,
              197,
              211,
              48,
              8,
              118,
              100,
              117,
              85,
              63,
              81,
              215,
              171,
              57,
              30,
              169,
              162,
              181,
              113,
              131,
              79,
              72,
              199,
              120,
              13,
              173,
              176,
              187,
              107,
              191,
              17,
              164,
              115,
              128,
              207,
              177,
              35,
              221,
              61,
              180,
              212,
              103,
              45,
              146,
              32,
              105,
              193,
              44,
              163,
              40,
              130,
              1,
              15,
              80,
              189,
              206,
              182,
              99,
              82,
              144,
              138,
              202,
              190,
              159,
              213,
              77,
              68,
              127,
              114,
              129,
              136,
              60,
              156,
              133,
              86,
              64,
              102,
              205,
              89,
              170,
              110,
              203,
              121,
              165,
              148,
              178,
              151,
              134,
              175,
              21,
              98,
              167,
              183,
              209,
              75,
              54,
              149,
              172,
              124,
              84,
              31,
              27,
              49,
              111,
              194,
              109,
              7,
              95,
              198,
              214,
              137,
              96,
              66,
              108,
              55,
              16,
              122,
              50,
              179,
              210,
              18,
              83,
              46,
              10,
              62,
              52,
              152,
              184,
              37,
              219,
              28,
              116,
              19,
              97,
              101,
              70,
              106,
              43,
              123,
              201,
              119,
              94,
              33,
              38,
              174,
              91,
              5,
              2,
              22,
              92,
              58,
              29,
              186,
              104
            }
          }
        }
      }
    },
    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",
          "11 -0.14",
          "12 0.34",
          "13 0.08",
          "14 -0.15",
          "15 0.08",
          "16 -0.15",
          "17 0.09",
          "2 -0.36",
          "21 0.28",
          "22 0.66",
          "23 0.28",
          "24 -0.14",
          "25 0.42",
          "26 0.14",
          "27 0.08",
          "29 0.08",
          "3 -0.36",
          "30 -0.15",
          "31 0.09",
          "32 0.06",
          "33 -0.15",
          "35 0.42",
          "36 0.06",
          "4 -0.65",
          "42 0.15",
          "43 0.15",
          "5 -0.57",
          "58 0.15",
          "6 -0.57",
          "62 0.15",
          "63 0.5",
          "67 0.45",
          "7 -0.53",
          "8 -0.57",
          "9 0.14"
        }
      },
      {
        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 { 138, 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 {
          "13",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 34 hydrophobe",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "3 4 5 22 anion",
          "6 1 9 10 11 12 13 rings",
          "6 11 13 14 15 16 17 rings",
          "6 24 27 29 30 31 33 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 18
    }
  }
}