165189
  -OEChem-04252408363D

 24 24  0     1  0  0  0  0  0999 V2000
   -0.1940   -2.2746   -0.1956 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044    0.3703    0.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898    1.8941   -0.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    0.3459    0.2606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536   -0.7572    0.4659 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3358   -0.2369    0.4251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2818   -0.4745   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147   -1.4869   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    0.7788    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3246    0.7957   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882    1.0452   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094   -0.9124    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134   -0.4620    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9593   -1.3279   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -0.3494   -1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595    1.0794    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499   -1.2547   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212   -2.1543   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129    1.6588    0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1017    0.6666    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1670    1.1968   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768    0.2083   -0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7488    1.9450    0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2481    1.0532   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
165189

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
28
50
24
54
48
42
20
30
27
17
41
26
18
14
7
46
36
45
35
49
13
10
25
21
52
44
2
53
43
15
34
40
39
23
38
29
47
31
19
3
6
12
16
51
9
4
32
22
37
11
8
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
10 0.66
16 0.36
2 -0.65
24 0.5
3 -0.57
4 -0.9
5 0.5
6 0.33
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 10 anion
5 1 4 5 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0002854500000001

> <PUBCHEM_MMFF94_ENERGY>
8.3212

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.574

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18410857706427719149
11031198 65 18272655636436609067
11769659 78 11167677459571070484
13380535 76 18411699885211657899
13618510 140 18411421691769237957
14325111 11 18411138052107709779
14897335 6 18341889688798735663
15775835 57 18334857225169873061
170605 34 18334294236915141635
18186145 218 18271537402983092831
20281407 28 10087648104187029943
20606313 2 18337952294567533149
20645477 70 18199746934863693727
20653085 51 18336554926894378682
21028194 46 18339928224247041403
21040471 1 18270398416158178426
21499 59 18411975867241370455
21524375 3 18409163333513994563
231179 274 18040991800481166917
23235685 24 18411975866777127129
23402539 116 18272922843231399196
23402655 69 18200585892305725973
23552423 10 18270681935834766435
23559900 14 17917155005064031536
25 1 18411702049917080727
2748010 2 18341067283897236295
305870 269 18261670393961959443
528886 8 18412539916268621579

> <PUBCHEM_SHAPE_MULTIPOLES>
213.5
5.84
1.96
0.71
3.91
0.68
0
-3.44
-0.44
-0.57
-0.28
0.06
0.04
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
403.525

> <PUBCHEM_SHAPE_VOLUME>
133.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$