5284506
  -OEChem-04262408553D

 26 26  0     0  0  0  0  0  0999 V2000
   -5.4652    0.7085    0.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900    0.2563    0.0292 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989    0.0258   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    1.0788   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987   -1.2551    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528   -0.4301   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526    0.8509   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230   -1.4832    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    1.5465    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171   -0.7986   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1874   -0.6672   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403    0.2796    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5634   -0.1123   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    2.0844   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521   -2.0943    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959    1.6953   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486   -2.4875    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    1.9422    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9649    1.4738    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461    2.2671   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -1.4971    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9744   -1.3518   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029   -0.3899   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882   -1.7044   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9326    1.3302    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701   -1.1853   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284506

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 0.37
11 -0.18
12 -0.14
13 0.5
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.84
24 0.15
25 0.15
26 0.06
3 0.1
4 -0.15
5 -0.15
6 0.03
7 -0.15
8 -0.15
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 cation
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050A29A00000001

> <PUBCHEM_MMFF94_ENERGY>
46.8802

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334860523614975150
11062470 55 18060138756043929213
11401426 45 18413103978623795151
11471102 20 18410572890066705028
13081056 2 18410292501658944869
13675066 3 18335704978731178027
13922767 16 18411699923829362377
14325111 11 18410855507705195894
14911166 2 18408893931869714238
14943859 89 18272932747594775627
16945 1 17603575366120317446
17834072 33 17988920106800547903
18186145 218 18334286587383189190
20645477 70 18201441337468052374
212847 35 18343301483303987016
23402539 116 16845567596266851861
23402655 69 18340760452245571381
23557571 272 16950563212481904239
23559900 14 18272369815401342376
265663 24 17489586766380208543
366044 4 18409166627490374418
4047638 21 18342176682982287176
42788 4 18413389834973523925
449060 62 18410011048473295874
4990 188 18131357396782038998
5104073 3 18409447028746140067
53655031 270 18411419483865689705
53812653 166 18410569630239307512
69090 78 18201997754654624135

> <PUBCHEM_SHAPE_MULTIPOLES>
256.68
9.23
1.39
0.65
7.11
0.02
0
-2
0.31
-0.95
0.08
-0.12
-0.01
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
523.739

> <PUBCHEM_SHAPE_VOLUME>
150.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$