51361283
  -OEChem-05102407273D

 32 35  0     0  0  0  0  0  0999 V2000
   -5.3345   -1.3707   -0.5853 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8426   -3.5498    0.6041 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    0.8375   -0.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    0.2696   -0.2743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017    2.0904    0.5857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354    0.1614   -0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543   -0.9783   -1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378    1.2897   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479    1.4626    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -1.9977   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165   -0.5980   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    1.6173   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756    1.7916    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8690   -0.2843   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0911    0.9592    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353   -2.6584    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670   -2.3896   -0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419    2.7469    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -3.5304    1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274    2.6551    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036    1.4760   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877   -1.5144   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684   -0.5944   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877   -1.5084   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2547    2.7126    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1015    1.2133    0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892   -2.5116    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719   -2.0550   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357    3.5441    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857   -4.1572    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5008    3.3600    0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647    0.9752   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51361283

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
20
27
34
25
21
39
15
18
5
7
31
30
22
40
28
8
19
16
29
38
17
10
26
6
14
32
23
11
9
24
13
33
12
36
2
3
35
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.11
10 -0.18
11 -0.18
12 0.14
13 -0.11
14 0.11
15 -0.15
16 -0.15
17 -0.11
18 -0.15
19 -0.11
2 -0.08
20 -0.15
21 -0.01
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.28
30 0.15
31 0.15
32 0.15
4 0.33
5 -0.57
6 -0.33
7 0.36
8 0.23
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 3 acceptor
3 4 5 9 cation
5 2 10 16 17 19 rings
5 3 12 18 20 21 rings
5 4 5 6 8 9 rings
6 4 9 11 13 14 15 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>
1

> <PUBCHEM_CONFORMER_ID>
030FB60300000001

> <PUBCHEM_MMFF94_ENERGY>
27.1998

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.638

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18265327494590654501
1100329 8 18051417266788347273
11578080 2 17751073613719629861
12553582 1 17834398921372778783
12592029 89 18411701018961432248
12644460 14 18268727034061711497
12788726 201 17473253761952815562
13004483 165 17036405181780971851
13083527 12 18264752303600683123
13140716 1 17765158654667488369
13533116 47 18409729539648731731
13540713 5 18201438031092047385
138480 1 18194120712078167314
14787075 74 17984985049179442197
14955137 171 17987797381075386686
15375462 189 17901117325622011723
15475509 35 17534941531385557313
15927050 60 18267867366783658942
17780758 139 16456556804489338562
19591789 44 18268148832499904726
20028762 73 17551237693563593503
20567600 347 18334856177076722082
20600515 1 17481990034258886246
20691752 17 18114473270492802597
20905425 154 18200317619341084508
21421861 104 18268443342960990969
21501502 16 18271248214429910237
21524375 3 18271810184814413636
21650355 55 17400353451922901002
22393880 68 18341620282643340573
22956985 138 18115290186464145458
23366157 5 18261681376150935900
23419403 2 17752469976232864572
23558518 356 17261013945489421373
23559900 14 18196080058894337315
25147074 1 18059290973235621633
2871803 45 18270962453091688733
3091708 16 9115566554160755938
34934 24 18130224969315969879
352729 6 17977958104388512372
3759504 43 18118968246179673508
4340502 62 18261114136258590711
43471831 8 18410853299791468368
5104073 3 18268730337714527913
5312544 6 18337668728025983012
5902787 121 18123472674561548167
59755656 215 18337672035583551719
6138700 20 18341059523856170750
633830 44 18272094940956475012
7097593 13 17977669706093345115
7364860 26 18341054003963410404
81228 2 17404004311663629100
90316 7 17329991296230129562

> <PUBCHEM_SHAPE_MULTIPOLES>
426.13
7.92
4.43
1.01
7.93
2.73
0.03
-0.94
-0.51
-5.32
1.47
-0.02
0.4
-1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
923.569

> <PUBCHEM_SHAPE_VOLUME>
239.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$