2770166
  -OEChem-05092420483D

 17 16  0     0  0  0  0  0  0999 V2000
    3.0666   -0.9176    0.0009 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760    0.4856    0.3080 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854   -0.3532    0.3104 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621    1.4306   -0.3104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385   -0.0147    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0349    0.7567   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072   -1.4902   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    0.1027   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    1.8036    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444    0.3250    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495    0.6998   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6157   -2.0774    0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115   -1.7629   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140   -1.7436   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400   -1.3344    0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592    1.8391   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574    2.0483   -0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2770166

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
6
1
3
5
8
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.38
15 0.37
16 0.37
17 0.37
2 -0.51
3 -0.37
4 -0.8
5 0.33
6 0.06
7 0.06
8 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
3

> <PUBCHEM_CONFORMER_ID>
002A44F600000002

> <PUBCHEM_MMFF94_ENERGY>
23.0419

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.34

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15482663550856000635
12932764 1 17987804149326211914
14325111 11 18410575106143190163
14390081 3 18338233872623647257
15310529 11 18269838781808493007
23552423 10 18335137639226507434
29004967 10 14908187472996730266
3248919 1 18339068388905659939
5460574 1 9223228546292390304
9939556 21 18410293626882074862

> <PUBCHEM_SHAPE_MULTIPOLES>
153.54
4.99
1.34
0.64
0.53
0.13
0.01
0.23
0.2
-0.02
0.15
0.02
0.02
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
273.074

> <PUBCHEM_SHAPE_VOLUME>
101.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$