92987
  -OEChem-09042102483D

 25 25  0     1  0  0  0  0  0999 V2000
    2.3043    0.7627   -1.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412   -1.3615    0.0357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897   -0.3808   -0.2617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4741    0.9530    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539    1.4905    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229    0.4287    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592   -0.8838   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -0.9442    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -0.0050   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732   -0.0597    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597   -0.2144   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    1.7117    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    0.8232    1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592    1.7891   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    2.3861    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386    0.2587    1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889    0.7880   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073   -1.6453   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822   -0.7615   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566   -1.5439    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -1.8960   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486   -1.1326    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648   -1.0793    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655    0.6070    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537    0.2634    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92987

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
13
12
4
6
16
14
21
8
19
7
5
18
11
17
20
10
3
2
9
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.06
2 -0.9
20 0.36
3 0.27
7 0.27
8 0.06
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

> <PUBCHEM_CONFORMER_ID>
00016B3B00000001

> <PUBCHEM_MMFF94_ENERGY>
0.9042

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18201710790783263345
12716758 59 18201445722518501591
12897270 3 18343304768552729871
12932764 1 17704355472066415406
14325111 11 18340768152451870416
14390081 3 18202281377109474008
15775835 57 18411421674404629240
16945 1 18412268349960739255
20201158 50 17847058878585108576
20645464 45 17489301988357421314
20871998 184 18060138794920636103
21028194 46 18271246019332155490
21040471 1 18269277867600933113
23552423 10 18264211318152484335
2748010 2 18051140189800151381
29004967 10 15626225719006211370
3248919 1 18259705605369328298
369184 2 18410853244062219675
5084963 1 18337958878794414002
6333449 129 18131625690672669547
7364860 26 18057040194959865446

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
5.08
1.33
0.81
2.04
0.05
-0.06
0.31
0.47
-0.73
-0.01
0.39
0.09
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
375.617

> <PUBCHEM_SHAPE_VOLUME>
118.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$