21377387
  -OEChem-05082411073D

 37 39  0     0  0  0  0  0  0999 V2000
    7.5296   -0.1420   -0.1851 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1215    1.6685    0.8473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3840   -2.5759   -0.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -1.6583   -0.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514   -0.4176    0.0379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015   -2.0867   -0.3664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466   -0.0331    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440    1.0178   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260    0.1155    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834    0.5566    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557   -1.7477   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   -0.7289    0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -1.2714   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123    1.0092    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898    1.3731   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582    1.7804   -1.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509    0.7328    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4413   -0.3737    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9386    0.6774    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    0.3461    1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766    0.8594   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550    0.0860    1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417    0.5996   -1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    0.2129   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223   -1.5445    1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    2.0434    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084   -3.0467   -0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4907    2.1914   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028    2.6366   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810    1.1539   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406    2.1713   -2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1017   -0.9140    1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9863    0.9546    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161    0.2434    2.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136    1.1604   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165   -0.2150    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139    0.7027   -2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 12 18  1  0  0  0  0
 12 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21377387

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.11
10 0.62
11 0.69
12 -0.15
13 0.62
14 -0.18
15 -0.15
16 0.14
17 0.03
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.11
25 0.15
26 0.15
27 0.37
28 0.15
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.57
5 -0.24
6 -0.49
7 0.12
8 -0.14
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
6 17 20 21 22 23 24 rings
6 5 6 9 10 11 13 rings
6 7 8 12 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0146316B00000001

> <PUBCHEM_MMFF94_ENERGY>
93.1368

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18334569188163947952
10165383 225 18341614798529109785
11089746 13 16773797000190543290
11315181 36 16343702162008456536
11524674 6 17989487433167908295
11578080 2 14997383047866928911
11646440 116 17917438643654395913
11796584 16 18272934947430804494
12107183 9 16375761515708739464
12166972 35 18113623395803846196
12236239 1 17967533489328719560
12403259 415 18412254047783564424
12403814 3 18114177549731972485
12596602 18 16153710933574579281
12616971 3 18040996289080525094
13140716 1 18127687342980099561
13533116 47 17703229508341945734
13583140 156 17095786760039633391
14251752 14 18334857204380624412
14251764 18 16805040727396369104
14341114 176 16950286208355235869
14856354 85 17095815394349686979
15183329 4 17988646268634599762
15788980 27 18334573555675773280
15849732 13 18187086157422646116
15927050 60 18335138700274445074
1601671 61 18409448085524462756
18222031 100 11530482233319715018
200 152 15123512514660665472
20645477 56 18411414016583273047
21033648 29 18270382941454691633
21236236 1 18201152273780001655
21279426 13 18128542552820908084
22182313 1 18337391513693740655
23198884 109 15841551873251351071
23402539 116 17988638614248510964
23536379 177 17312820468147719744
23559900 14 17988638653705187136
23569914 152 16334421974759801717
23569914 2 16086107576873399205
23569943 247 16843624681463366198
3004659 81 18335141995230512020
335352 9 18343584062018539060
350125 39 18410856525823383226
3545911 37 18342176661512894302
4073 2 15410602731909628540
4325135 7 17821449058468105373
5104073 3 18198054975172593522
5283173 99 11599733843946452547
5385378 56 18270972232410799539
542803 24 17748825224368205568
59755656 215 18272092656698180254
59755656 520 17918272056341199535
7226269 152 18131350812760756584
8272917 22 17386000625329922722

> <PUBCHEM_SHAPE_MULTIPOLES>
472.28
15.75
1.79
1.15
12.11
0.67
-0.04
-2.74
-0.95
-1.61
0.59
0.15
-0.16
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1021.981

> <PUBCHEM_SHAPE_VOLUME>
263.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$