54676484
  -OEChem-05072410263D

 27 29  0     0  0  0  0  0  0999 V2000
    6.1252    1.3259   -0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534    2.0467    0.0004 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814   -1.6178   -0.0024 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448    2.2703   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0148   -2.4854    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    1.1961    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002   -1.5603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565   -0.4214    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440    0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298   -0.4099    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385    0.8269    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1484    0.9911   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183    0.4716    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9043   -0.1183   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879   -1.4933   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143   -0.9233    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343    0.4646   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203   -1.6241    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6303   -0.9303   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423    2.2002    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224   -2.4554    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9880   -0.0684   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306    2.2534   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044   -1.5104    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182   -2.7102    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6162    2.2146   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54676484

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
19
16
21
18
29
17
12
3
8
15
26
10
30
23
7
2
24
13
20
22
4
9
25
14
27
28
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.29
11 0.46
12 0.12
13 0.1
14 -0.14
15 0.62
16 -0.15
17 -0.15
18 0.18
19 -0.15
2 -0.08
20 0.19
21 0.4
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.45
3 -0.19
4 -0.53
5 -0.57
6 -0.58
7 -0.49
8 -0.57
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 donor
1 5 acceptor
1 6 donor
1 7 donor
3 6 8 11 cation
5 2 8 9 10 11 rings
6 13 16 17 18 19 20 rings
6 7 9 10 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
26

> <PUBCHEM_CONFORMER_ID>
03424C0400000001

> <PUBCHEM_MMFF94_ENERGY>
51.2282

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.679

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 14476960086446204574
10595046 47 18408324414884968836
10616163 171 18412263913291671247
10835480 77 18411973663607454788
12107183 9 17689998938394466864
12236239 1 18334295362207167972
13073987 5 18409730664038470514
13167823 11 18410291423585171758
13288520 33 18411983572444334845
14251732 16 18339922722905794000
14251764 18 18273218603949785857
14341114 176 18411423886602975772
14528608 73 18335989752828588108
15196674 1 18410575080679503878
15352361 1 18410574002331320325
17834072 33 18410294722473372548
17844677 252 18411989065259587736
1813 80 17167585977034152964
18681886 176 18339079397867260312
19141452 34 18409169879286889789
200 152 18272932730151104009
20374829 77 18408038494163322274
20645477 70 18340770347797629606
21236236 1 18413107256506774797
21267235 1 18409174328857151635
220451 1 18409740542727157576
23402539 116 18407755932559872845
23559900 14 18340759433879918961
239999 70 18272093773695755814
26918003 58 18201435839904242080
2871803 45 18260544528667913274
300161 21 18335977606017541908
3004659 81 18334014952688314842
335352 9 18411135858260402901
34797466 226 17703237312155078340
3545911 37 18411420600578551884
4073 2 18114187462242523146
4214541 1 18410573959640370049
4325135 7 18335140929677683340
4921388 177 16588035648949668915
5104073 3 18413669102052267168
542803 24 17275106115455471912
559249 180 18336542720850719275
67856867 119 18261958573667826284
7495541 125 17989201573282373592
77779 3 18410856559719047272
9709674 26 18334863860746749922

> <PUBCHEM_SHAPE_MULTIPOLES>
383.35
14.24
2.24
0.6
6.88
0.23
0
2.09
0.01
-1.44
0
0.03
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
824.039

> <PUBCHEM_SHAPE_VOLUME>
215.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$