16926
  -OEChem-10101915343D

 34 37  0     0  0  0  0  0  0999 V2000
    7.1237    1.2239    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.1237    1.2239   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6594    2.0640   -0.0004 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594    2.0640    0.0004 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112   -1.7355   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111   -1.7354    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9036   -0.2838   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036   -0.2838    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672    0.6432   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672    0.6431    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409    1.0896   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409    1.0896    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715   -0.6084   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715   -0.6083    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377   -1.2082    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376   -1.2083   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426    1.5699   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4426    1.5699    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2471   -0.7269    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2471   -0.7269   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4981    0.6531    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4982    0.6531   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7084   -2.6808    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7084   -2.6808   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    2.6390   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6362    2.6390    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831   -1.4235    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0831   -1.4235   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511   -3.2394    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -2.9846    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -2.9849   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568   -2.9849    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6510   -3.2394   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557   -2.9847   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  3  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 23  1  0  0  0  0
 16 20  2  0  0  0  0
 16 24  1  0  0  0  0
 17 21  2  0  0  0  0
 17 25  1  0  0  0  0
 18 22  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 20 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16926

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.12
11 0.1
12 0.1
13 0.47
14 0.47
15 -0.14
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 0.18
22 0.18
23 0.14
24 0.14
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.2
4 -0.2
5 -0.57
6 -0.57
7 0.09
8 0.09
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000421E00000001

> <PUBCHEM_MMFF94_ENERGY>
75.4955

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.739

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113901563148849481
10595046 47 18412262839306695386
10835480 77 18410849966986998165
10906281 52 18338536186617796960
11315181 36 17632580478719218033
11719270 70 18341608201675984754
12107183 9 17763466110402055864
12236239 1 18410573985151451140
12516196 113 18131911567811939529
12788726 201 17489031452820988145
12838862 33 18338780273904800065
13402501 40 18410575084663325781
13533116 47 18130222658064557554
14251764 18 18408884053049190401
14341114 176 18411142415520071941
14790565 3 18410578387493286820
15183329 4 18411982442583281385
15196674 1 18410856563934808839
15788980 27 18187368735514848521
15927050 60 17550667056019320404
17844677 252 18411707564523525320
17857418 61 18411134740376584202
1813 80 17095245804186467588
18681886 176 18341326807770682136
19141452 34 18409449198231930119
200 152 18131348609690297249
20511986 3 18338784671950759014
20645477 70 18341896238966903094
21033648 29 17917134104871863986
21133410 171 17117980556766395110
21236236 1 18412262874442231591
21267235 1 18410582785539473123
21279426 13 18265894653443233853
21421861 104 17968645031086383642
21792934 111 18267571438555915992
23402539 116 18412539946576011861
23559900 14 18341044207175085729
239999 70 18201444662600570246
300161 21 18409163311738308779
3004659 81 18334296431875570730
335352 9 18411135849359407325
34797466 226 17632302280670821724
34934 24 18410852165888635523
350125 39 18410855464476428788
3545911 37 18410856559655945132
4073 2 18186806910885537978
4214541 1 18410856564156510821
4325135 7 18407761439182907972
4340502 62 16515402963307254930
4463277 17 18410575084663286784
5104073 3 18411138030321585810
542803 24 17530967994408588725
59755656 215 18411420587698606772
59755656 520 16950279632939738987
67856867 119 18262521527752639076
9709674 26 18408610283165109794

> <PUBCHEM_SHAPE_MULTIPOLES>
493.61
16.21
2.53
0.62
0
0.98
0
-3.38
0
0
0
0
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1070.345

> <PUBCHEM_SHAPE_VOLUME>
276.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$