57592181
  -OEChem-05092423183D

 27 27  0     0  0  0  0  0  0999 V2000
    1.9154    2.7861   -0.2782 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -1.0890   -0.5929 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    0.5485    1.1682 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992   -1.2260    1.5915 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664   -0.1075    0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982   -1.9006    0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051   -2.2558   -1.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194   -0.2223   -1.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -0.2261    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361    0.5266    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878   -0.1313    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    1.8503   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    0.5342    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.5159   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321    1.8579   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669   -1.5203    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7157   -1.9406   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955   -1.1538    0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972    3.5473   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0513    2.3812   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079   -1.8294   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815   -2.0200    1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369   -2.4309   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488   -2.8501   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5159   -1.6545    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9219   -1.4384   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7553   -3.0224   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57592181

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
25
7
18
9
24
11
26
19
20
15
17
6
2
13
3
22
23
10
4
16
5
14
8
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.11
10 -0.14
11 -0.15
12 0.11
13 0.08
14 -0.15
15 -0.15
16 0.28
18 0.15
19 0.15
2 1.24
20 0.15
23 0.5
24 0.5
3 -0.34
4 -0.34
5 -0.36
6 -0.77
7 -0.77
8 -0.7
9 0.82

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 2 6 7 8 anion
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
036EC97500000001

> <PUBCHEM_MMFF94_ENERGY>
7.4903

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.558

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18343299288712718679
116883 192 18411695461970206781
11725454 13 13769066041909250774
12202030 40 17773874212082851575
12553582 1 18335990817743178483
13083527 12 18045192042052135232
13571099 52 12180138630146453580
14178342 30 18270392785503312201
14251717 144 18193836166136387013
14252887 29 18340487893267591435
15061688 2 13913179001092330190
16945 1 18260547801100774569
19868273 325 18191871115129225661
20645476 183 17098631059123896017
20645477 70 18193267714778505967
20671657 53 18335978753248323263
20871998 22 18411134766594858937
20871999 31 18334861576277601887
21452121 199 18410284817967636232
21501502 16 18410301310863956041
21524375 3 17976257160169888048
22213442 358 18338801117560013436
22802520 49 17910954647560247776
23382010 3 17313967314551750206
23402539 116 18261672554821009198
23557571 272 18055352431968335796
23559900 14 18340195302530513392
23598291 2 18341343274949354601
2748010 2 18334566958622428485
3060560 45 17977948213147603133
4463277 69 17988639735889077327
449060 23 18410577279850374715
568465 68 17273681066897773906
7364860 26 18269276927130118169
81228 2 18263363599362212313
81539 233 17900539283090137453

> <PUBCHEM_SHAPE_MULTIPOLES>
321.62
6.18
3.03
1.06
6.21
0.95
0.03
-4.05
0.87
-0.98
0.58
-0.72
-0.33
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
640.712

> <PUBCHEM_SHAPE_VOLUME>
194.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$