54357829
  -OEChem-04242401563D

 25 26  0     1  0  0  0  0  0999 V2000
   -0.6142   -1.8427   -1.2266 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    2.2302   -0.7157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718    0.8974    0.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9170    0.1878    0.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644   -0.2592    1.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564    0.3916    0.1277 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -0.9220    0.0776 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5712   -0.1971   -0.3809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7035    0.4967   -0.3777 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7186    1.0852   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082   -0.2155    0.6136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7720   -0.4532   -1.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228    0.0991    0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5244   -1.4981    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279   -1.4164    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022   -0.4260   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    1.5318   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323   -0.1207    1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750   -0.8410   -1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090    0.0476   -2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9734   -1.5804   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037   -2.3829    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487   -1.5022    1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817    0.8587    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359   -0.0706    1.0585 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>
54357829

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
12
9
25
8
21
6
26
18
15
13
3
22
10
20
4
14
5
16
11
19
23
24
2
7
17

> <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>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
033D6F4500000001

> <PUBCHEM_MMFF94_ENERGY>
30.5647

> <PUBCHEM_FEATURE_SELFOVERLAP>
44.689

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411703162171120642
11769659 78 15864072091448562970
12032990 46 18187930525906435618
12138202 97 14979955869807132317
12251169 10 18334867155376893715
124424 183 17894910685767776253
12491281 212 17060342932955062162
12932764 1 18341886394785517108
13024252 1 16732972107644597135
13172582 1 18341894086639401718
13296908 3 18040709239051712618
13581323 91 17275103959429329551
13839132 238 15122963806623781593
14617773 55 17840867700566380919
14993402 34 18343015605626770588
15309172 13 18342177751954702015
15775835 57 17775568632721199505
16945 1 18334863830718713703
17844478 74 17603301540163811140
18186145 218 15338296553285050385
18534176 82 14836118896838112053
20281407 28 16515410655018642795
207724 885 18412255151426161382
21061003 4 18114186302189733736
23402539 116 15338824340652585397
23557571 272 14996277020741953942
2748010 2 17981326685903773924
276578 36 17202784621642304147
305870 269 17130444392849235203
3248919 1 16917057863542066790
369184 2 18341883095944691670
6992083 37 18271800233274747654
77492 1 18131627915281106181

> <PUBCHEM_SHAPE_MULTIPOLES>
263.5
5.32
1.62
1.26
1.33
0.2
-0.14
-0.01
-1.91
0.58
0.58
-0.7
0.07
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
537.501

> <PUBCHEM_SHAPE_VOLUME>
155.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$