2354167
  -OEChem-04192414293D

 28 30  0     0  0  0  0  0  0999 V2000
    7.2997   -1.0176    0.0555 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119   -2.5811   -0.0200 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205   -0.8764    0.0099 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    1.7079   -0.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596   -0.6488   -0.0324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763   -0.0584   -0.0142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6259   -0.8728    0.0148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695   -0.7540   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5340   -0.0758    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831   -0.9194   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    0.6196   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661   -2.1290   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610    0.6201   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    1.3089    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520    1.6924   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5158    1.2808    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358    1.9145    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6421   -0.0909    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9825    1.1281    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8249   -0.2484    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622   -1.4675   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399   -2.8844    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6935    1.9288   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275    2.7247   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3553    1.9650    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9178    2.9973    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9684    1.5785    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6877   -0.9062    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 13  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2354167

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.06
10 0.44
11 -0.05
12 -0.11
13 0.71
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.1
19 -0.15
2 -0.08
20 0.16
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.08
4 -0.57
5 -0.49
6 -0.57
7 -0.62
8 0.17
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_CONFORMER_ID>
0023EBF700000001

> <PUBCHEM_MMFF94_ENERGY>
36.6333

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17762338420397034463
10674148 151 18187364312753757426
11089746 13 17632853140359584192
11646440 116 18060426828270086681
12107183 9 17831855755203641874
12166972 35 18411421747324692881
12236239 1 18186519925460043584
12596602 18 17168146783936322641
13073987 5 18264205988567328210
13167372 99 18411700963538586632
13177829 73 18412262817948098456
13402501 40 18412825776407324621
13533116 47 17560803182979600574
13785724 45 17761489197598017242
14123256 10 9223226356492130554
14251752 14 18412262822680714288
14251764 18 18407757049942264708
14933364 13 18408606963302784112
15042514 8 18120377816103238475
15183329 4 18411702063065635912
15196674 1 18410856568298484333
15531645 54 18411982455837240366
15778101 99 18341052930986698345
15927050 60 18407758144564268826
17834072 8 18413111649994516190
19141452 34 18336826485219124238
19489759 90 17203611471180905512
19611394 137 17969236693138499203
200 152 9583522010061777583
20281389 69 18334856130037965864
20645477 56 18410856590036948023
20645477 70 17131567058988635062
21033648 29 18272079547761726032
21065198 57 18267021850725475178
21236236 1 18340768247543070327
21267235 1 18408610274617009418
21279426 13 18268713801214510628
21315763 28 18410854377912655638
21315764 268 18336259128213077972
21421861 104 17895460437840806522
2297311 6 10881673586055077178
23218964 4 18410573981389305250
23402539 116 18273491295153925877
23536379 177 18410292506217390040
23559900 14 18130500942213182376
2838139 119 18343578534475029709
2916195 48 18271802458057400337
293599 30 18410293613986616811
300161 21 18272647987379338912
3004659 81 18407760331550525480
335352 9 18410856560410046710
3545911 37 18412265042624983218
38695281 34 18131350786864891647
4073 2 18041283287717871322
4214541 1 18411138064739352036
4325135 7 18272929441240130479
5104073 3 18188765175817790394
5385378 56 18267592316624134699
54446538 1 18408885143944776157
559249 180 18413105074141662246
56616090 46 18409453578798424454
59682541 35 18335148631155250339
59755656 215 18340210696268360990
59755656 520 18260824917039393295
6138700 20 18410856529601418314
6328613 192 18334864956712815092
633830 44 17749668614527717418
7226269 152 18131351895002889960
9965369 4 18410854330799689560
9981440 41 18334020480301020283
9996256 80 18341331175821052159

> <PUBCHEM_SHAPE_MULTIPOLES>
404.42
17.44
2.19
0.62
8.32
0.48
0
-3.7
-0.32
-0.64
0.01
0.08
0.02
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
845.004

> <PUBCHEM_SHAPE_VOLUME>
232.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$