70680591
  -OEChem-04252413173D

 25 26  0     1  0  0  0  0  0999 V2000
    0.5682    1.5754    1.5497 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407   -2.3384    0.2498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923    1.5904   -0.6281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332   -0.1291   -0.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    0.5527   -1.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -0.3674   -0.2055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909    0.9093    0.0699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5711    0.1041    0.3460 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7120   -0.5584    0.3029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7023   -1.1448    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692    0.2294   -0.5673 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7632    0.1777    1.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445    0.0198   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321   -0.6206   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104    1.5737   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    0.1705    1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167   -1.6281    0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067   -0.0696   -1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195   -0.4806    2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572    0.5511    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2582   -0.2927    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595   -1.6785   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963   -0.5194   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516    1.6352   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613    0.2439   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70680591

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.45
10 0.58
11 0.28
12 0.23
13 0.66
2 -0.57
24 0.4
25 0.5
3 -0.68
4 -0.65
5 -0.57
6 -0.59
7 0.44
8 0.05
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 13 anion
4 6 7 8 10 rings
7 1 6 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0436800F00000001

> <PUBCHEM_MMFF94_ENERGY>
31.0493

> <PUBCHEM_FEATURE_SELFOVERLAP>
44.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 17917436393270893393
12119455 92 12757425089780722688
12423570 1 9045193553501690146
12491281 212 17023195898224518253
12932764 1 18272921726940744239
13380536 243 18187355541364765927
13538477 17 17604702403956376739
13705890 14 16558454379330758981
14115302 16 18409455808054918198
14648413 74 17842549918807209984
14993402 34 18040433304403511471
15207287 21 17417808409873444182
15219456 202 17844523524993644426
15279308 132 18413102883381053499
16945 1 18411708694147007384
18186145 218 17989198253261961161
19422 9 17385436596870185531
20201158 50 17704076187760259654
20233049 118 18409721842339506032
20645476 183 17967532384731210667
20653085 51 17386871511258133468
21293036 1 18341897402290805093
21501502 16 17841698909765786467
22926399 65 18412262804963125588
23402539 116 17988362564306001580
23526113 38 18131362920305290070
23559900 14 18272652342903600818
2748010 2 17983851465248974955
474 4 16154281666066711972
528886 8 17240482537362373714
5337951 7 17917148402543665672
7364860 26 16844437418034707704
81228 2 17487643856525492424
9981440 41 16595925942307985180

> <PUBCHEM_SHAPE_MULTIPOLES>
263.5
5.46
1.55
1.27
1.69
0.21
0.15
-0.48
1.57
0.32
-0.52
-0.61
0.16
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
536.897

> <PUBCHEM_SHAPE_VOLUME>
155.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$