36689722
  -OEChem-04192411093D

 27 26  0     1  0  0  0  0  0999 V2000
   -1.5791    1.1094    1.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5808    1.8006   -1.0351 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754    0.1010   -0.5243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4376   -0.2773   -0.4950 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7231    0.0769    0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461   -1.5332    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379   -0.7952   -1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    0.9276   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938    0.4746    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302   -1.8845    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612    1.1271   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600   -0.4863   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632   -0.9246    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    0.7578    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557   -1.3912    1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -2.3866   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212   -1.8208   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -0.8273   -2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479   -0.4165   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3392    1.4389    0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142   -0.2750    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5593    0.5665    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996   -2.0062   -0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892   -2.8305    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393   -1.1262    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968    1.6470   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179    2.6408   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  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>
36689722

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
34
36
37
38
27
30
3
8
39
32
29
9
25
28
15
10
35
24
22
2
26
33
20
31
5
19
14
6
18
23
13
11
4
17
16
12
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.8
26 0.37
27 0.37
4 0.06
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 2 donor
1 7 hydrophobe
1 9 hydrophobe
4 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
022FD73A00000001

> <PUBCHEM_MMFF94_ENERGY>
15.4377

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.547

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18199473349045521323
12138202 97 18270382937043023534
12423570 1 17540025698157415807
12932741 1 18130512942066502830
137420 1 10460616029062776991
14128692 85 16662601319004776786
20645464 45 18271243824809602082
20653085 51 16199318563993333241
20653091 64 17398123028514986427
20711978 78 16629705988359197462
20711985 344 18261691336333102127
21040471 1 18117562825115479439
21922407 69 17603588581592216948
21930827 45 18268729241421524766
23211744 41 18127117576845072420
23552333 60 17024309845263827814
24536 1 18202567263218142100
5084963 1 18195542406060743917
54338 74 18115026440916473563
59915604 170 17344313758084950201
81228 2 18337122245162024859

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
3.63
1.75
1.27
2.01
0.04
-0.22
-0.25
0.91
-1.52
-0.1
0.47
0.06
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
358.354

> <PUBCHEM_SHAPE_VOLUME>
124.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$