91606
  -OEChem-04182419553D

 16 16  0     1  0  0  0  0  0999 V2000
    2.3082   -0.0129   -0.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -2.3329    0.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309   -1.1691    0.0366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002    1.1767    0.1062 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824    2.4066   -0.0803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9473   -0.0487   -0.2729 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159    1.2270    0.4656 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1563    0.0108   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008    0.0415   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365   -1.2989    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078    1.2518    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -2.0205    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119    3.2422    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    2.4198   -1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5245    0.7821   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -0.9461   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91606

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.63
12 0.37
13 0.36
14 0.36
15 0.4
16 0.4
2 -0.57
3 -0.49
4 -0.7
5 -0.99
6 -0.85
7 0.58
8 0.51
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 5 cation
1 5 donor
1 6 donor
6 3 4 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
27

> <PUBCHEM_CONFORMER_ID>
000165D600000001

> <PUBCHEM_MMFF94_ENERGY>
19.0996

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.572

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17108767877415863385
16945 1 18410293614160696691
18185500 45 18267868276503712075
193761 8 17690279730444944538
21040471 1 17907011034190117817
23552423 10 17974295326108308310
241688 4 17978509728423256793
2748010 2 18049725410202978119
29004967 10 18335708204241094011
5084963 1 18130228280007748041

> <PUBCHEM_SHAPE_MULTIPOLES>
174.13
2.66
2.16
0.61
1.45
0.04
-0.02
0.05
0.41
-0.99
-0.12
-0.04
0.03
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
359.438

> <PUBCHEM_SHAPE_VOLUME>
97.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$