54403390
  -OEChem-10101915113D

 42 42  0     1  0  0  0  0  0999 V2000
    0.4843   -2.5398   -1.9156 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2477    1.3659    1.8852 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0363   -3.8904   -0.1958 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.9309   -1.9210    1.7274 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273    0.4995   -0.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    0.9571   -2.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    2.4468    1.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882    3.0121   -0.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2859    0.9745   -0.4037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7034   -0.5018   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396    1.7165    0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9912   -0.6872    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783    1.0582   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3872   -2.1560    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622    3.1851    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6508   -2.3483    1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158    0.5129   -1.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397   -0.0964   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326    0.7261    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103   -1.4626   -0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960    0.1826    0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -2.0061   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666   -1.1835    0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8235    2.1557    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1172    1.4854   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8438   -0.9549   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935   -1.0578    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610    1.2003    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496    1.6806    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8721   -0.2556    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8094   -0.1450    0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791    2.1011   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944    0.5103   -2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5346   -2.6112   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655   -2.6996    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4075    3.7265    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858    3.3079    0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    3.6529    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5254   -1.9399    2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5030   -1.8474    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8879   -3.4129    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430    3.4053    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  7 24  1  0  0  0  0
  7 42  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54403390

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
35
44
9
21
55
49
59
46
11
53
40
27
43
5
33
17
23
39
14
45
50
25
57
13
31
4
36
54
52
32
60
15
7
10
42
58
28
30
56
26
22
37
8
18
29
2
12
41
38
51
19
48
34
24
1
47
20
6
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.11
13 0.28
17 0.63
18 0.09
19 0.09
2 -0.11
20 0.11
21 0.11
22 0.11
23 0.11
24 0.63
3 -0.11
4 -0.11
42 0.5
5 -0.43
6 -0.57
7 -0.65
8 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 hydrophobe
1 15 hydrophobe
1 16 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 7 8 24 anion
5 9 10 11 12 14 hydrophobe
6 18 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
033E213E00000003

> <PUBCHEM_MMFF94_ENERGY>
64.6165

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.959

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 11312057626256029487
11796584 16 17678164997644872467
12363563 72 16587742032089953525
12633257 1 18263643957161914849
12892183 10 18343013372270507496
13140716 1 17982434194924308348
13583140 156 17916289581047006129
14178342 30 18267590109094872701
14341114 176 18341612633158529075
14341114 328 17203327866465177927
14429115 67 18260838137391290083
14790565 3 18200863012491800672
14955137 171 18343300336858708398
15163728 17 13613664328620242184
16945 1 17767362892298395062
17492 89 18411422778543800027
1979834 28 18057910063935862911
20739085 24 18339068303914097712
2334 1 17763980962082670230
23559900 14 18339927009241022477
23572383 38 18188208818930136771
2748010 2 17049608174223068870
2838139 119 11526791207741862450
392239 28 17987784341095558459
5104073 3 18342173337018427409
7097593 13 18271800181692870701
7808743 9 12679454292592594451
8988823 20 18270684298562229285

> <PUBCHEM_SHAPE_MULTIPOLES>
494.2
11.32
4.16
1.91
14.92
0.7
-0.38
7.62
8.83
-0.69
0.49
-0.27
0.26
1.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
951.757

> <PUBCHEM_SHAPE_VOLUME>
309.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$