541
  -OEChem-04262422153D

 16 16  0     0  0  0  0  0  0999 V2000
    3.2112    0.9307   -0.0019 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0311   -1.2571   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866   -0.6218   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149   -0.1132   -0.0005 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1000    0.0034    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803    0.2328    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    1.2646    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056   -1.1431    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    1.3793    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846   -1.0285    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296    0.3530   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914    2.1794    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351   -2.1417    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    2.3689    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840   -1.9351    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417    1.3764   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
541

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.52
10 -0.15
11 0.42
12 0.15
13 0.15
14 0.15
15 0.15
16 0.06
2 -0.52
3 -0.57
4 0.91
5 0.13
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000021D00000001

> <PUBCHEM_MMFF94_ENERGY>
30.2883

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18413110563040768527
11062470 55 17561084721821255129
12032990 46 18410017619615269523
12932764 1 16773785983314592016
14325111 11 18410573968114149665
14993402 34 18342738541797731213
16945 1 18410575097606100513
193761 8 17617941773768800325
21293036 1 18335419092796752149
23235685 24 18411132550112139753
23402539 116 18272358755000712391
23402655 69 18195509421693645085
23463225 33 18337390444120510254
23552423 10 18261115119415548894
2748010 2 18050288364366996661
369184 2 18412261718467969648
5084963 1 18342737373366283440
528886 8 18411695521392685163

> <PUBCHEM_SHAPE_MULTIPOLES>
203.79
5.18
1.4
0.58
0.58
0.08
0
-0.6
0
-0.28
0
0.05
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
428.818

> <PUBCHEM_SHAPE_VOLUME>
114.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$