5353562
  -OEChem-04202402133D

 23 23  0     0  0  0  0  0  0999 V2000
    0.5118    2.2675    0.9872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -0.4694    0.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -0.1732    0.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076   -1.2815    0.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603   -1.9422    0.1068 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6267    0.1723   -0.0359 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    2.1087   -1.3332 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -1.0191    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    0.3294   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114    0.7816    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472   -1.2389   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284    1.6648   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258   -1.2002    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728    0.2875   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421    1.3608    1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4698    0.5738    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407    1.4103   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -0.7109   -1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2154   -1.4556   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6526   -2.2144   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440   -1.6168    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303    3.0169   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616    1.5522   -2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  2  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5353562

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
11
4
7
10
9
12
6
5
8
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.27
11 0.27
12 0.63
13 0.6
14 0.36
2 -0.54
21 0.06
22 0.37
23 0.37
3 -0.31
4 -0.5
5 -0.66
6 -0.66
7 -0.8
8 0.66
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 6 acceptor
1 7 donor
3 4 5 8 cation
3 5 6 13 cation
5 5 6 8 9 13 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>
9

> <PUBCHEM_CONFORMER_ID>
0051B05A00000001

> <PUBCHEM_MMFF94_ENERGY>
38.1569

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.86

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18260827060043068194
15775835 57 18199760300506454425
16945 1 18187087277665330998
19973954 147 18263930010969317339
20559304 39 18270685380266389731
21130352 189 18187359947853524941
23402539 116 18339917126547881918
23552423 10 18265895933475330447
2748010 2 18265044730796531838
63268167 104 18410858758895186425
7364860 26 18128816528457568081
7832392 63 18343584010626591993
81228 2 17976270036343989922

> <PUBCHEM_SHAPE_MULTIPOLES>
231.78
4.75
2.24
0.84
3.51
0.88
0.14
-1.55
-0.05
-0.63
0.12
0.18
0.33
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.778

> <PUBCHEM_SHAPE_VOLUME>
137.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$