PC-Compounds ::= {
  {
    id {
      id cid 68489847
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        21
      },
      aid2 {
        15,
        19,
        37,
        21,
        38,
        22,
        39,
        22,
        13,
        14,
        27,
        15,
        17,
        30,
        11,
        32,
        33,
        10,
        11,
        23,
        24,
        12,
        14,
        15,
        25,
        13,
        16,
        18,
        26,
        19,
        29,
        21,
        22,
        28,
        20,
        31,
        20,
        34,
        35,
        36
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 8,
        top 9,
        bottom 15,
        below 25,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 7,
        top 21,
        bottom 22,
        below 28,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { -1996, 10, -3 },
              { 31196, 10, -4 },
              { -38373, 10, -4 },
              { -4893, 10, -4 },
              { -8654, 10, -4 },
              { 17053, 10, -4 },
              { -17713, 10, -4 },
              { -24303, 10, -4 },
              { -1629, 10, -4 },
              { 7119, 10, -4 },
              { -16429, 10, -4 },
              { 15723, 10, -4 },
              { 21832, 10, -4 },
              { 8156, 10, -4 },
              { -18316, 10, -4 },
              { 18909, 10, -4 },
              { -19001, 10, -4 },
              { 31005, 10, -4 },
              { 28068, 10, -4 },
              { 34011, 10, -4 },
              { -33459, 10, -4 },
              { -10343, 10, -4 },
              { -54, 10, -3 },
              { 2095, 10, -4 },
              { -20292, 10, -4 },
              { 3361, 10, -4 },
              { 19726, 10, -4 },
              { -15132, 10, -4 },
              { 14285, 10, -4 },
              { -16575, 10, -4 },
              { 35633, 10, -4 },
              { -34206, 10, -4 },
              { -23235, 10, -4 },
              { 41105, 10, -4 },
              { -39764, 10, -4 },
              { -3426, 10, -3 },
              { 26193, 10, -4 },
              { -47596, 10, -4 },
              { 558, 10, -4 }
            },
            y {
              { 10446, 10, -4 },
              { -8507, 10, -4 },
              { -17915, 10, -4 },
              { -329, 10, -2 },
              { -21471, 10, -4 },
              { 6388, 10, -4 },
              { -334, 10, -4 },
              { 34045, 10, -4 },
              { 27961, 10, -4 },
              { 17946, 10, -4 },
              { 23869, 10, -4 },
              { 8358, 10, -4 },
              { 1237, 10, -4 },
              { 16491, 10, -4 },
              { 10821, 10, -4 },
              { 5044, 10, -4 },
              { -13753, 10, -4 },
              { -9073, 10, -4 },
              { -5246, 10, -4 },
              { -12184, 10, -4 },
              { -18486, 10, -4 },
              { -22737, 10, -4 },
              { 37682, 10, -4 },
              { 29331, 10, -4 },
              { 22785, 10, -4 },
              { 21718, 10, -4 },
              { 3167, 10, -4 },
              { -13902, 10, -4 },
              { 10407, 10, -4 },
              { 907, 10, -4 },
              { -14482, 10, -4 },
              { 31696, 10, -4 },
              { 43015, 10, -4 },
              { -2016, 10, -3 },
              { -12081, 10, -4 },
              { -28819, 10, -4 },
              { -2739, 10, -4 },
              { -20988, 10, -4 },
              { -38822, 10, -4 }
            },
            z {
              { 19848, 10, -4 },
              { 27289, 10, -4 },
              { -8945, 10, -4 },
              { 3198, 10, -4 },
              { -16045, 10, -4 },
              { -23543, 10, -4 },
              { -563, 10, -4 },
              { 6957, 10, -4 },
              { -236, 10, -4 },
              { -7405, 10, -4 },
              { -14, 10, -4 },
              { -136, 10, -3 },
              { -11705, 10, -4 },
              { -21047, 10, -4 },
              { 7663, 10, -4 },
              { 11958, 10, -4 },
              { 4597, 10, -4 },
              { -9385, 10, -4 },
              { 1443, 10, -3 },
              { 3906, 10, -4 },
              { 439, 10, -3 },
              { -3987, 10, -4 },
              { -5233, 10, -4 },
              { 10001, 10, -4 },
              { -10218, 10, -4 },
              { -29205, 10, -4 },
              { -32742, 10, -4 },
              { 14852, 10, -4 },
              { 20198, 10, -4 },
              { -10585, 10, -4 },
              { -17571, 10, -4 },
              { 6367, 10, -4 },
              { 2234, 10, -4 },
              { 5988, 10, -4 },
              { 10644, 10, -4 },
              { 7918, 10, -4 },
              { 33314, 10, -4 },
              { -8716, 10, -4 },
              { -2409, 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 "0415127700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 315727, 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 { 71201, 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 {
                  "10064457 181 17625281718174640952",
                  "104564 63 18410578344722988158",
                  "11578080 2 17823110433286161468",
                  "12403259 327 17699555957966843440",
                  "12553582 1 18195826269134294447",
                  "12633257 1 17560508620815481562",
                  "12788726 201 18340501035968081313",
                  "13004483 165 18120061053015029176",
                  "13140716 1 18341063986000487937",
                  "14817 1 10062685148772594188",
                  "15881359 60 17391614610893681724",
                  "16752209 62 18411423916709867039",
                  "16945 1 18046624504129827344",
                  "20600515 1 17986393506267997787",
                  "21731516 1 18187092770791508552",
                  "23419403 2 16616099673540939591",
                  "23598291 2 17968678054709808828",
                  "2748010 2 17327200757557901133",
                  "2803657 2 18263938789497244491",
                  "3286 77 15840455677053744767",
                  "34934 24 17908997839011805653",
                  "35225 105 17911767251130359906",
                  "465052 167 17534377507596119521",
                  "484985 159 16667353120729740858",
                  "81228 2 18201449124522912459",
                  "84936 31 13339303062996950052",
                  "90525 40 18045245776398511589"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 40846, 10, -2 },
                  { 527, 10, -2 },
                  { 352, 10, -2 },
                  { 195, 10, -2 },
                  { 19, 10, -2 },
                  { 54, 10, -2 },
                  { -15, 10, -2 },
                  { -253, 10, -2 },
                  { -114, 10, -2 },
                  { 288, 10, -2 },
                  { 15, 10, -2 },
                  { -136, 10, -2 },
                  { 7, 10, -2 },
                  { -14, 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 { 868102, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2274, 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,
              257,
              187,
              258,
              219,
              35,
              197,
              149,
              183,
              116,
              50,
              243,
              180,
              40,
              120,
              143,
              93,
              136,
              57,
              49,
              221,
              20,
              135,
              152,
              214,
              11,
              71,
              153,
              189,
              175,
              54,
              8,
              244,
              222,
              238,
              235,
              5,
              13,
              80,
              39,
              265,
              15,
              227,
              81,
              168,
              18,
              4,
              259,
              142,
              216,
              232,
              264,
              111,
              129,
              239,
              218,
              212,
              47,
              151,
              132,
              17,
              185,
              77,
              6,
              169,
              131,
              73,
              225,
              103,
              64,
              164,
              262,
              3,
              16,
              22,
              83,
              207,
              154,
              114,
              55,
              247,
              41,
              36,
              74,
              124,
              156,
              59,
              190,
              70,
              234,
              51,
              229,
              115,
              46,
              112,
              184,
              19,
              224,
              121,
              194,
              167,
              31,
              188,
              134,
              155,
              9,
              145,
              72,
              267,
              85,
              139,
              191,
              89,
              248,
              12,
              209,
              266,
              32,
              181,
              109,
              2,
              241,
              24,
              170,
              102,
              63,
              161,
              208,
              21,
              263,
              201,
              228,
              106,
              26,
              206,
              253,
              92,
              67,
              25,
              233,
              250,
              157,
              195,
              130,
              178,
              117,
              147,
              202,
              75,
              200,
              79,
              88,
              101,
              205,
              113,
              230,
              94,
              105,
              100,
              56,
              91,
              226,
              163,
              69,
              196,
              44,
              128,
              251,
              38,
              141,
              107,
              236,
              104,
              27,
              127,
              48,
              42,
              123,
              165,
              260,
              86,
              198,
              23,
              179,
              192,
              261,
              204,
              171,
              150,
              76,
              242,
              84,
              52,
              237,
              217,
              122,
              68,
              66,
              140,
              61,
              133,
              220,
              231,
              82,
              43,
              34,
              118,
              173,
              87,
              245,
              65,
              37,
              158,
              137,
              33,
              210,
              45,
              255,
              7,
              162,
              28,
              193,
              256,
              215,
              126,
              176,
              30,
              186,
              246,
              213,
              199,
              166,
              99,
              97,
              174,
              10,
              90,
              177,
              252,
              78,
              160,
              254,
              138,
              62,
              223,
              96,
              119,
              14,
              98,
              53,
              146,
              108,
              249,
              29,
              110,
              182,
              95,
              144,
              125,
              148,
              211,
              240,
              58,
              203,
              159,
              60,
              172
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 -0.57",
          "10 -0.18",
          "11 0.33",
          "13 -0.15",
          "14 -0.3",
          "15 0.57",
          "16 -0.15",
          "17 0.36",
          "18 -0.15",
          "19 0.08",
          "2 -0.53",
          "20 -0.15",
          "21 0.28",
          "22 0.66",
          "26 0.15",
          "27 0.27",
          "29 0.15",
          "3 -0.68",
          "30 0.37",
          "31 0.15",
          "32 0.36",
          "33 0.36",
          "34 0.15",
          "37 0.45",
          "38 0.4",
          "39 0.5",
          "4 -0.65",
          "5 -0.57",
          "6 0.03",
          "7 -0.73",
          "8 -0.99",
          "9 0.18"
        }
      },
      {
        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 { 7, 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 {
          "14",
          "1 1 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 cation",
          "1 6 donor",
          "1 7 donor",
          "1 8 cation",
          "1 8 donor",
          "3 4 5 22 anion",
          "5 6 10 12 13 14 rings",
          "6 12 13 16 18 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 2,
      atom-chiral-def 1,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 18
    }
  }
}