PC-Compounds ::= {
  {
    id {
      id cid 70694434
    },
    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
      },
      element {
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18
      },
      aid2 {
        8,
        7,
        8,
        22,
        5,
        24,
        25,
        11,
        18,
        6,
        8,
        19,
        10,
        11,
        9,
        20,
        21,
        12,
        13,
        14,
        23,
        26,
        15,
        27,
        16,
        28,
        18,
        29,
        17,
        30,
        17,
        31,
        32,
        33
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 3,
        top 6,
        bottom 8,
        below 19,
        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
        },
        conformers {
          {
            x {
              { 2325, 10, -4 },
              { -4203, 10, -4 },
              { 28284, 10, -4 },
              { 2987, 10, -3 },
              { 19342, 10, -4 },
              { 22895, 10, -4 },
              { -18393, 10, -4 },
              { 5085, 10, -4 },
              { -25237, 10, -4 },
              { 22538, 10, -4 },
              { 26592, 10, -4 },
              { -30381, 10, -4 },
              { -26454, 10, -4 },
              { 25843, 10, -4 },
              { -36742, 10, -4 },
              { -32814, 10, -4 },
              { -37959, 10, -4 },
              { 29408, 10, -4 },
              { 20155, 10, -4 },
              { -22548, 10, -4 },
              { -20041, 10, -4 },
              { -1061, 10, -4 },
              { 19748, 10, -4 },
              { 25828, 10, -4 },
              { 37835, 10, -4 },
              { 27057, 10, -4 },
              { -2948, 10, -3 },
              { -22525, 10, -4 },
              { 25641, 10, -4 },
              { -40743, 10, -4 },
              { -33766, 10, -4 },
              { -42911, 10, -4 },
              { 32075, 10, -4 }
            },
            y {
              { -2127, 10, -3 },
              { -16398, 10, -4 },
              { -24251, 10, -4 },
              { 20373, 10, -4 },
              { -15265, 10, -4 },
              { -674, 10, -4 },
              { -18295, 10, -4 },
              { -18065, 10, -4 },
              { -5599, 10, -4 },
              { 5141, 10, -4 },
              { 7301, 10, -4 },
              { 305, 10, -3 },
              { -2456, 10, -4 },
              { 18563, 10, -4 },
              { 14844, 10, -4 },
              { 9336, 10, -4 },
              { 17987, 10, -4 },
              { 25677, 10, -4 },
              { -17857, 10, -4 },
              { -21978, 10, -4 },
              { -2615, 10, -3 },
              { -13428, 10, -4 },
              { -617, 10, -4 },
              { -33931, 10, -4 },
              { -23025, 10, -4 },
              { 3358, 10, -4 },
              { 722, 10, -4 },
              { -911, 10, -3 },
              { 23304, 10, -4 },
              { 21582, 10, -4 },
              { 11783, 10, -4 },
              { 27169, 10, -4 },
              { 36175, 10, -4 }
            },
            z {
              { -12478, 10, -4 },
              { 9253, 10, -4 },
              { -3644, 10, -4 },
              { 11377, 10, -4 },
              { 3717, 10, -4 },
              { 1741, 10, -4 },
              { 7302, 10, -4 },
              { -928, 10, -4 },
              { 3132, 10, -4 },
              { -10885, 10, -4 },
              { 12451, 10, -4 },
              { 12791, 10, -4 },
              { -10402, 10, -4 },
              { -12393, 10, -4 },
              { 8915, 10, -4 },
              { -14278, 10, -4 },
              { -462, 10, -3 },
              { -105, 10, -3 },
              { 14349, 10, -4 },
              { 16751, 10, -4 },
              { -168, 10, -4 },
              { 18445, 10, -4 },
              { -19664, 10, -4 },
              { -1585, 10, -4 },
              { -287, 10, -4 },
              { 22554, 10, -4 },
              { 23369, 10, -4 },
              { -18039, 10, -4 },
              { -22138, 10, -4 },
              { 16435, 10, -4 },
              { -24817, 10, -4 },
              { -7639, 10, -4 },
              { -1691, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0436B62200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 39643, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 35521, 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 18339082717180699773",
                  "11221954 11 18335426785083153249",
                  "11615756 256 18336274504300868897",
                  "11615756 56 18042114367609477901",
                  "11640471 11 18059842974499526871",
                  "11725454 13 16341709937581646128",
                  "12173636 292 18202285801664429523",
                  "12202030 40 10591764242636404987",
                  "12422481 6 17968916670904536144",
                  "12633257 1 17676756609106742016",
                  "128993 33 18269287892144578133",
                  "13122387 1 16463889412905945717",
                  "13134695 92 18195804060038112254",
                  "13693222 7 18408891762520813467",
                  "14250199 8 18270398261750020899",
                  "14251757 17 17905371512593628620",
                  "14386348 128 18336840765579071357",
                  "14713325 29 16595670791237897070",
                  "15295992 7 18115598024054944603",
                  "15342168 16 18336555975441697505",
                  "1601671 61 18408885114760791170",
                  "1798214 55 18411142471423731825",
                  "18186145 218 18272658943181612377",
                  "18219364 16 18041277665141222869",
                  "18981168 100 18335424598802524135",
                  "192875 21 18057035818129059289",
                  "20621476 13 18336256830664108965",
                  "21475661 188 17753607945679011661",
                  "21524375 3 18266178516443145602",
                  "21731516 1 9150905987190066242",
                  "22749437 52 18336819874921655025",
                  "350125 39 18337122253335721714",
                  "3524813 1 17824823339220657685",
                  "3797600 57 15940386023852009220",
                  "474 4 18410006598934662977",
                  "49207404 50 18114477724716741273",
                  "8050 44 18409164454421155699",
                  "9971528 1 17985821537094855226"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 34962, 10, -2 },
                  { 732, 10, -2 },
                  { 292, 10, -2 },
                  { 14, 10, -1 },
                  { 305, 10, -2 },
                  { 18, 10, -2 },
                  { -7, 10, -2 },
                  { -443, 10, -2 },
                  { 26, 10, -2 },
                  { -173, 10, -2 },
                  { -16, 10, -2 },
                  { 23, 10, -2 },
                  { -28, 10, -2 },
                  { 41, 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 { 739308, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1938, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              225,
              94,
              178,
              241,
              246,
              61,
              171,
              181,
              240,
              25,
              194,
              163,
              59,
              162,
              189,
              2,
              215,
              234,
              177,
              222,
              129,
              95,
              244,
              203,
              67,
              111,
              106,
              107,
              223,
              14,
              73,
              149,
              235,
              174,
              232,
              192,
              237,
              238,
              10,
              126,
              150,
              224,
              34,
              117,
              33,
              88,
              201,
              147,
              99,
              42,
              49,
              221,
              184,
              156,
              35,
              236,
              52,
              113,
              151,
              219,
              154,
              60,
              120,
              230,
              193,
              195,
              155,
              170,
              199,
              108,
              41,
              38,
              229,
              185,
              125,
              79,
              228,
              245,
              93,
              141,
              90,
              226,
              62,
              166,
              44,
              220,
              3,
              152,
              183,
              53,
              164,
              115,
              71,
              54,
              211,
              119,
              204,
              250,
              48,
              191,
              132,
              206,
              188,
              251,
              91,
              114,
              207,
              160,
              142,
              12,
              227,
              105,
              242,
              76,
              134,
              55,
              130,
              75,
              248,
              96,
              182,
              83,
              187,
              205,
              112,
              165,
              102,
              87,
              51,
              47,
              58,
              82,
              161,
              103,
              92,
              17,
              124,
              233,
              8,
              169,
              247,
              110,
              5,
              127,
              104,
              26,
              123,
              249,
              68,
              22,
              144,
              196,
              18,
              30,
              39,
              85,
              116,
              209,
              139,
              179,
              216,
              46,
              213,
              36,
              218,
              24,
              146,
              28,
              6,
              137,
              81,
              15,
              40,
              31,
              9,
              109,
              167,
              243,
              70,
              4,
              190,
              13,
              131,
              214,
              84,
              176,
              77,
              23,
              74,
              140,
              65,
              148,
              217,
              11,
              32,
              145,
              16,
              128,
              50,
              118,
              86,
              7,
              80,
              89,
              173,
              20,
              159,
              175,
              138,
              37,
              198,
              57,
              136,
              157,
              158,
              45,
              210,
              168,
              212,
              43,
              172,
              100,
              208,
              135,
              56,
              27,
              98,
              66,
              239,
              231,
              202,
              197,
              200,
              69,
              186,
              122,
              78,
              19,
              101,
              29,
              133,
              121,
              180,
              72,
              97,
              143,
              63,
              153,
              21,
              64
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "30",
          "1 -0.57",
          "10 -0.15",
          "11 0.16",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.16",
          "2 -0.73",
          "22 0.37",
          "23 0.15",
          "24 0.36",
          "25 0.36",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.99",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "4 -0.62",
          "5 0.47",
          "6 -0.14",
          "7 0.44",
          "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 { 5, 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 {
          "7",
          "1 1 acceptor",
          "1 2 donor",
          "1 3 cation",
          "1 3 donor",
          "1 4 acceptor",
          "6 4 6 10 11 14 18 rings",
          "6 9 12 13 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      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 2
    }
  }
}