40549038
  -OEChem-04182411033D

 24 24  0     1  0  0  0  0  0999 V2000
   -0.1942   -2.2745   -0.2041 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852    0.3426    0.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283    1.9123   -0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090    0.3442    0.2651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560   -0.7624    0.4671 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3320   -0.2359    0.4232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2867   -0.4796   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -1.4814   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564    0.7673    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170    0.8014   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2722    1.0659   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089   -0.9233    1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -0.4661    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -0.3456   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620   -1.3355   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650    1.0734    0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439   -1.2436   -1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204   -2.1490   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419    0.6306    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095    1.6447    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1161    1.2454   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368    1.9588    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9733    0.2324   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2480    1.0097   -0.1505 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>
40549038

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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>
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>
1

> <PUBCHEM_CONFORMER_ID>
026ABAAE00000001

> <PUBCHEM_MMFF94_ENERGY>
7.8538

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18410857706422450901
11031198 65 18272655636441883811
11769659 78 11167677459565795724
12932764 1 16916775272116536691
13380535 76 18411699885211664395
13618510 140 18411421691774512709
14325111 11 18411138056365760315
14897335 6 18342171159480479023
15775835 57 18334575750182612901
170605 34 18334294236915141635
18186145 218 18271537402972549823
20281407 28 10015591605349951223
20606313 2 18338515244520960941
20645477 70 18127970815807757695
20653085 51 18336556026400738202
21028194 46 18339928224247041403
21040471 1 18270398411863217626
21499 59 18411975862946396663
21524375 3 18409163333524544059
231179 274 18040991800481166917
23235685 24 18411975866777120641
23402539 116 18272641368244139044
23402655 69 18200585892316262493
23552423 10 18198625441308459787
23559900 14 17917155005064025048
25 1 18411703149433983255
2748010 2 18341067283897236295
305870 269 18261670393967240691
528886 8 18412821386955646195

> <PUBCHEM_SHAPE_MULTIPOLES>
213.5
5.83
1.97
0.71
3.89
0.66
0
-3.45
-0.45
-0.57
-0.29
0.07
0.03
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
403.449

> <PUBCHEM_SHAPE_VOLUME>
133.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$