54693355
  -OEChem-04232409073D

 33 35  0     0  0  0  0  0  0999 V2000
    5.2297    3.1201   -1.0941 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660   -1.5197   -1.2621 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649   -3.6847    0.1487 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046    1.0539   -2.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232    3.4273    1.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210   -2.8856   -0.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572    1.2011    1.3393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614   -1.1426    0.9476 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850   -1.4275    0.8821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134    0.0360   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662    0.0388    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4918    1.1779   -1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622   -2.0428    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924    2.3099   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897    2.3710    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224   -3.4736    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -0.3715    0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3162   -2.5747    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    0.7144    1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -0.4166   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    1.7550    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605    0.6240   -1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310    1.7099   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008    1.1748    2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8857    3.2245   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107   -4.4479    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435   -3.0832    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -1.3123    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632    0.7622    2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865   -1.2223   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910    2.5940    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747    0.5747   -2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6079    1.9170   -2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  0  0  0  0
  5 15  2  0  0  0  0
  6 18  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  2  0  0  0  0
 20 30  1  0  0  0  0
 21 23  2  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54693355

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
78
95
50
9
46
26
86
36
51
56
43
29
105
32
87
98
30
67
101
58
73
2
13
3
12
15
64
37
62
104
92
96
61
88
55
70
77
5
42
4
27
22
94
83
44
84
33
8
18
54
68
90
52
7
20
14
59
25
19
39
31
99
45
100
103
89
48
63
75
47
34
102
10
21
16
40
65
23
17
71
57
72
24
69
93
79
35
76
28
6
91
85
66
53
82
74
97
49
38
60
41
81
80

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.11
10 -0.01
11 0.29
12 0.12
13 0.43
14 -0.14
15 0.62
16 0.29
17 0.12
18 0.57
19 -0.15
2 -0.08
20 -0.15
21 -0.15
22 -0.15
23 0.11
24 0.37
25 0.15
28 0.37
29 0.15
3 -0.29
30 0.15
31 0.15
32 0.15
33 0.45
4 -0.53
5 -0.57
6 -0.57
7 -0.49
8 -0.57
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 acceptor
1 9 donor
5 2 8 10 11 13 rings
6 17 19 20 21 22 23 rings
6 7 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
27

> <PUBCHEM_CONFORMER_ID>
03428DEB00000001

> <PUBCHEM_MMFF94_ENERGY>
50.7522

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.829

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18340763844536570312
10670039 82 18120101830157490324
10928967 22 9727640531170243292
10937287 8 18409172077830064872
11135609 187 18335974325333025733
11370993 70 18337098029825037084
11640471 11 17749655389912229466
12788726 201 18193549193406774555
13134695 92 17321541583699527411
13583140 156 17462005363080240003
13947920 24 17981049935908735488
14123250 116 18342741775971564337
14251764 75 18339090306304003153
14468879 13 17822287947164404157
151778 21 18122925126107857481
15475509 35 12028932765231141621
17980427 23 17768781222878974082
20465049 17 17767714683529947603
20567600 299 17401469464746677341
21095088 737 18340203102148879589
21860390 5 17621875392565956151
21864079 5 18408046216846719424
22749437 52 18408877425962086428
22907989 373 18194125354605459638
235170 7 16917070013952092308
23558518 356 18197496221460755171
238 59 18268427936596886187
469060 322 17680163046727917011
474 4 18120652436005384035
5048184 11 18409168805186434500
6034566 193 18187656833395135149
7808743 9 18190181381033102548
9981440 41 18336251435968635106

> <PUBCHEM_SHAPE_MULTIPOLES>
454.42
9.15
4.74
1.55
9.7
1.59
0.19
-8.75
3.66
-2.11
-0.81
-0.5
-0.68
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
944.216

> <PUBCHEM_SHAPE_VOLUME>
264.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$