958637
  -OEChem-04242413213D

 27 29  0     0  0  0  0  0  0999 V2000
    4.4492    2.4811    0.0288 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5945   -1.8431   -0.0283 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834   -0.2085   -0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660    2.3018   -0.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3343   -1.2085    0.0285 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4675   -2.3634    0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -0.0406   -0.0299 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9857    0.7061   -0.0033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0686   -1.2485    0.0162 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2372    0.1075    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -1.2906   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -0.2200   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805    0.7766    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -2.0402   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    1.0381   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384    1.1703   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664    0.0364    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318   -1.3536    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549    1.9891   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342   -0.0612    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747    1.2715    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957   -3.1257   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385   -0.9051   -0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6282    0.5432    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5625   -1.9151    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3246    3.0614   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6749    1.6814    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  2  0  0  0  0
 21 27  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
958637

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
10
7
6
9
2
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.23
11 0.04
12 0.44
13 0.18
14 -0.15
15 0.05
16 0.71
17 -0.15
18 -0.15
19 -0.15
2 -0.08
20 0.22
21 -0.15
22 0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.28
4 -0.57
5 -0.52
6 -0.52
7 -0.49
8 -0.57
9 0.96

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 donor
5 2 8 10 11 12 rings
5 3 15 19 20 21 rings
6 10 11 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000EA0AD00000001

> <PUBCHEM_MMFF94_ENERGY>
41.122

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.835

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17386295298757107464
10595046 47 18410013230158738496
10835480 77 18409157810339650093
11045515 52 18187647959671220948
11287383 113 18411700980633656984
11524674 6 16774077376046354703
12107183 9 17546446674280610994
12166972 35 18259990374997782284
12236239 1 18260548900796667756
12403259 226 18263076618517041852
13167823 11 18411416189699776022
13288520 33 18410856564868440029
13911882 115 17988934340037960662
14251732 16 18412543236832190296
14251764 18 18131074840639101425
14341114 176 18411986827576072393
14461889 52 18338229488084212706
14528608 73 18409171021674298628
14787075 74 18336827592814160905
15196674 1 18410575063188255429
15352361 1 18410293614403400171
15880784 105 18341899584239680435
15927050 60 17552353697691342268
17349148 13 17530972358274696396
17492 89 18268710502796288614
17834072 33 18410856564219606518
17844677 252 18411989039521360984
18222031 100 17022621974977666284
18681886 176 18413103953703369698
200 152 18271805687793536192
20028762 73 18413385419700690926
20645477 70 18340488864125599694
21065198 57 18266458706886842685
21267235 1 18411426102457921462
21315763 129 18336544928622307884
21709351 56 18260825969131820820
23402539 116 18333729087426696830
23559900 14 18339352067987155369
239999 70 18272093764889582390
3004659 81 18260265231218243320
314194 84 18272647995674049823
3246875 12 18124309673910197424
329604 57 18342741827242211696
34797466 226 17846789541349903316
351380 180 18335984182087005056
4073 2 18186527609056589178
4214541 1 18338797819099087013
4325135 7 18409168830839862718
465052 167 18201722813188308166
474229 33 18412544314357726918
5104073 3 18341891857561899272
5283173 99 18114454553368802941
67856867 119 18334580174178756900
7495541 125 17917987295935813224
77779 3 18411700950273688076
9709674 26 18337680710800668154

> <PUBCHEM_SHAPE_MULTIPOLES>
399.47
15.05
2.52
0.59
6.46
0.22
0
-3.6
-0.17
-0.18
-0.01
-0.1
0.01
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
861.252

> <PUBCHEM_SHAPE_VOLUME>
223

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$