PC-Compounds ::= {
  {
    id {
      id cid 43737547
    },
    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,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        12,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20
      },
      aid2 {
        13,
        7,
        12,
        29,
        13,
        15,
        30,
        14,
        19,
        6,
        8,
        9,
        13,
        21,
        22,
        10,
        11,
        10,
        23,
        11,
        24,
        27,
        28,
        14,
        25,
        26,
        16,
        17,
        31,
        32,
        18,
        33,
        34,
        35,
        36,
        20,
        37,
        20,
        38,
        39
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    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 {
              { 45886, 10, -4 },
              { -18146, 10, -4 },
              { 54634, 10, -4 },
              { -4417, 10, -3 },
              { 23163, 10, -4 },
              { 3783, 10, -3 },
              { -4274, 10, -4 },
              { 16276, 10, -4 },
              { 1633, 10, -3 },
              { 2558, 10, -4 },
              { 2612, 10, -4 },
              { -2576, 10, -3 },
              { 46399, 10, -4 },
              { -40141, 10, -4 },
              { 63684, 10, -4 },
              { -48401, 10, -4 },
              { 56453, 10, -4 },
              { -6165, 10, -3 },
              { -57114, 10, -4 },
              { -6617, 10, -3 },
              { 40602, 10, -4 },
              { 40384, 10, -4 },
              { 21485, 10, -4 },
              { 21595, 10, -4 },
              { -25352, 10, -4 },
              { -21802, 10, -4 },
              { -2692, 10, -4 },
              { -231, 10, -3 },
              { -22695, 10, -4 },
              { 54326, 10, -4 },
              { 68497, 10, -4 },
              { 71398, 10, -4 },
              { -44777, 10, -4 },
              { 51514, 10, -4 },
              { 48773, 10, -4 },
              { 63508, 10, -4 },
              { -68441, 10, -4 },
              { -60139, 10, -4 },
              { -76455, 10, -4 }
            },
            y {
              { -128, 10, -3 },
              { -4818, 10, -4 },
              { 3978, 10, -4 },
              { 15309, 10, -4 },
              { -11073, 10, -4 },
              { -13294, 10, -4 },
              { -6918, 10, -4 },
              { -16997, 10, -4 },
              { -307, 10, -3 },
              { -1492, 10, -3 },
              { -992, 10, -4 },
              { 326, 10, -3 },
              { -3023, 10, -4 },
              { 3885, 10, -4 },
              { 14309, 10, -4 },
              { -7, 10, -1 },
              { 2743, 10, -3 },
              { -6099, 10, -4 },
              { 15818, 10, -4 },
              { 5493, 10, -4 },
              { -23154, 10, -4 },
              { -13712, 10, -4 },
              { -23238, 10, -4 },
              { 1613, 10, -4 },
              { -712, 10, -4 },
              { 13492, 10, -4 },
              { -1959, 10, -3 },
              { 5299, 10, -4 },
              { -9311, 10, -4 },
              { 199, 10, -3 },
              { 11035, 10, -4 },
              { 1547, 10, -3 },
              { -15998, 10, -4 },
              { 30788, 10, -4 },
              { 26484, 10, -4 },
              { 35187, 10, -4 },
              { -14415, 10, -4 },
              { 2507, 10, -3 },
              { 6416, 10, -4 }
            },
            z {
              { 15208, 10, -4 },
              { 1613, 10, -4 },
              { -5643, 10, -4 },
              { 2936, 10, -4 },
              { -2685, 10, -4 },
              { -4211, 10, -4 },
              { 171, 10, -4 },
              { 7901, 10, -4 },
              { -11842, 10, -4 },
              { 9329, 10, -4 },
              { -10414, 10, -4 },
              { -7405, 10, -4 },
              { 3059, 10, -4 },
              { -3064, 10, -4 },
              { -1176, 10, -4 },
              { -5365, 10, -4 },
              { 1061, 10, -4 },
              { -1243, 10, -4 },
              { 6805, 10, -4 },
              { 4965, 10, -4 },
              { -257, 10, -4 },
              { -14873, 10, -4 },
              { 15113, 10, -4 },
              { -20117, 10, -4 },
              { -17626, 10, -4 },
              { -7685, 10, -4 },
              { 17623, 10, -4 },
              { -17768, 10, -4 },
              { 949, 10, -3 },
              { -15596, 10, -4 },
              { 8099, 10, -4 },
              { -8852, 10, -4 },
              { -1022, 10, -3 },
              { -8119, 10, -4 },
              { 8806, 10, -4 },
              { 4191, 10, -4 },
              { -2865, 10, -4 },
              { 11597, 10, -4 },
              { 826, 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 "029B61CB00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 503766, 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 { 3552, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10 15 15936694843395935292",
                  "10595046 47 18343018874608806391",
                  "106641 1 16877947169795602512",
                  "10670039 82 15913059689889960880",
                  "10693767 8 10807941431645604396",
                  "11719270 70 13623524653950246025",
                  "11724838 91 18113899411596840606",
                  "11796584 16 11963396227831890777",
                  "12236239 1 18410293571654421239",
                  "12596602 18 18409731725396520203",
                  "12670543 26 13039191398338899274",
                  "13533116 47 17603862248761794594",
                  "13668630 136 11527655368262600461",
                  "13955234 65 18042680616409669082",
                  "14251732 16 18409731794031821375",
                  "14251740 57 12902088861936303304",
                  "14251752 14 12751249073033148171",
                  "146900 427 18187359926663557776",
                  "14848160 23 13551476951622634267",
                  "14849402 71 18336550537349040796",
                  "14933364 13 18201723941994261541",
                  "15048467 5 18272932721645474478",
                  "15183329 4 10087642610728764093",
                  "15475509 35 12035722154985361468",
                  "1768 124 11746931001917558440",
                  "17857418 61 10809341139663802448",
                  "17980427 23 18042124413374791406",
                  "20281389 69 18260828176565675389",
                  "20567600 234 17749108928422568980",
                  "20567600 247 8502376615937334492",
                  "21130935 74 17894632513774430603",
                  "21307412 95 11815623033770371436",
                  "21637258 2 10665225977557911604",
                  "21641784 216 15984835812966506040",
                  "220451 1 16845853482053806127",
                  "22079108 93 18187643626438745206",
                  "2215653 11 11815895669466269116",
                  "22224240 67 17821446876466567579",
                  "23035841 295 9439404627579296109",
                  "23081809 10 17988916756541746095",
                  "23272321 79 18410573994094813637",
                  "23536379 177 18059294266652793383",
                  "2838139 119 18272082829707778124",
                  "28498 318 9727643791070604115",
                  "2916195 48 18334011687779985909",
                  "29717793 49 12103845666047847762",
                  "300161 21 18261108522878512831",
                  "3014965 18 9871755684585024236",
                  "3472631 163 18342742966057326852",
                  "34797466 226 17917439738923576348",
                  "4072396 5 15574711396195909722",
                  "4325135 7 18343020003926521717",
                  "4340502 62 16008749100102005570",
                  "465052 167 11025797587751860776",
                  "5104073 3 17967817158300645635",
                  "5312510 48 18130223878247330816",
                  "531348 171 8718835275954298257",
                  "542803 24 17632855296454343591",
                  "543368 44 18412263943836145909",
                  "5758199 1 18260271849546692075",
                  "59682541 35 18041570221676805353",
                  "59755656 215 12607414273091246172"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 39078, 10, -2 },
                  { 1823, 10, -2 },
                  { 188, 10, -2 },
                  { 102, 10, -2 },
                  { 577, 10, -2 },
                  { 95, 10, -2 },
                  { -5, 10, -2 },
                  { 989, 10, -2 },
                  { -183, 10, -2 },
                  { -217, 10, -2 },
                  { -33, 10, -2 },
                  { -34, 10, -2 },
                  { -13, 10, -2 },
                  { -56, 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 { 815132, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 22, 10, 1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              195,
              180,
              203,
              187,
              165,
              117,
              210,
              148,
              142,
              90,
              78,
              88,
              23,
              104,
              93,
              200,
              44,
              130,
              196,
              156,
              58,
              91,
              208,
              163,
              207,
              66,
              174,
              151,
              204,
              99,
              162,
              194,
              7,
              118,
              16,
              145,
              175,
              77,
              181,
              28,
              105,
              136,
              57,
              166,
              34,
              137,
              143,
              202,
              70,
              10,
              40,
              205,
              87,
              198,
              9,
              54,
              188,
              15,
              49,
              80,
              62,
              157,
              115,
              159,
              60,
              21,
              206,
              213,
              191,
              176,
              152,
              128,
              134,
              124,
              73,
              116,
              201,
              121,
              139,
              51,
              14,
              177,
              147,
              158,
              184,
              17,
              59,
              71,
              27,
              106,
              189,
              113,
              53,
              5,
              192,
              141,
              170,
              29,
              3,
              30,
              182,
              86,
              154,
              52,
              41,
              61,
              146,
              1,
              133,
              160,
              150,
              169,
              79,
              42,
              19,
              197,
              22,
              31,
              119,
              37,
              26,
              36,
              132,
              103,
              4,
              83,
              92,
              126,
              179,
              38,
              129,
              107,
              81,
              94,
              8,
              140,
              138,
              46,
              131,
              100,
              56,
              13,
              178,
              97,
              123,
              212,
              193,
              164,
              82,
              89,
              35,
              20,
              72,
              69,
              186,
              211,
              112,
              173,
              149,
              101,
              167,
              32,
              111,
              95,
              144,
              65,
              161,
              125,
              199,
              64,
              110,
              85,
              209,
              67,
              171,
              74,
              55,
              18,
              153,
              108,
              185,
              68,
              127,
              6,
              172,
              122,
              24,
              11,
              190,
              50,
              135,
              39,
              183,
              47,
              33,
              168,
              45,
              76,
              25,
              114,
              155,
              75,
              48,
              102,
              12,
              63,
              98,
              96,
              43,
              120,
              109,
              84
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "29",
          "1 -0.57",
          "10 -0.15",
          "11 -0.15",
          "12 0.51",
          "13 0.57",
          "14 0.17",
          "15 0.3",
          "16 -0.15",
          "18 -0.15",
          "19 0.16",
          "2 -0.87",
          "20 -0.15",
          "23 0.15",
          "24 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.4",
          "3 -0.73",
          "30 0.37",
          "33 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.62",
          "5 -0.14",
          "6 0.2",
          "7 0.1",
          "8 -0.15",
          "9 -0.15"
        }
      },
      {
        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 { 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 {
          "7",
          "1 1 acceptor",
          "1 2 cation",
          "1 2 donor",
          "1 3 donor",
          "1 4 acceptor",
          "6 4 14 16 18 19 20 rings",
          "6 5 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}