52240596
  -OEChem-04192405523D

 35 37  0     0  0  0  0  0  0999 V2000
    1.9112   -3.5846    0.6971 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0786   -0.6235   -0.3550 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104    2.6442   -0.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    0.5129   -1.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664    1.3999    0.6590 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637    1.7201    0.7494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140    2.7668   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1860    1.5820   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288    2.8474    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794   -0.4214   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733    0.1557    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780   -1.6833   -1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7310   -0.5540    0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275    1.7118   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280    0.4613    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336   -2.3755   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0484   -1.8228    0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0039   -0.7581    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0044    0.5066   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -1.9319    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7567   -0.6671   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325   -1.8864    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8351    2.7971   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373    3.6669   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466    3.7716    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881    2.8610    1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467    0.4222   -1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305    0.9334    1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214   -2.1102   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2925   -0.1332    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019   -3.3627   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8638   -2.3852    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287   -0.8244    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096    1.4473   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7335   -2.7916    0.1487 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 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  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
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52240596

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.11
10 -0.15
11 0.23
12 -0.15
13 -0.15
14 0.54
15 0.09
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 0.11
21 0.19
22 -0.15
27 0.27
28 0.37
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 0.03
5 -0.57
6 -0.73
7 0.18
8 0.01
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 3 acceptor
1 4 donor
1 6 donor
3 4 5 8 cation
5 4 5 8 10 11 rings
6 10 11 12 13 16 17 rings
6 15 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
4

> <PUBCHEM_CONFORMER_ID>
031D20D400000002

> <PUBCHEM_MMFF94_ENERGY>
38.3813

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.703

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18268991998962524934
12174731 88 17179388998415670018
12553582 1 18340194250342614667
12596599 1 17916605192486932859
12596602 18 17274825808757391043
12633257 1 17131559435410906937
13103583 49 17845950579834203025
13402501 40 18187652461139526947
13533116 47 17983011443552053079
13631057 29 18413106135256618464
14767858 380 18261407688873190508
14931854 50 18333447634052138094
15352361 1 18411417323681710571
15537594 2 18340498840875328559
16110190 28 18131071575256070476
17349148 13 17968097478606165656
17492 89 18193556670829227690
17780758 139 17847064359016386129
17909252 39 17773052864782771694
19930381 70 18408322203077480283
20028762 73 18342455967742734470
20291156 8 18412542102496821233
20775530 9 18409439310906069183
21054139 6 18261960657380611510
221490 88 18409729569228472440
22950370 63 18341056288880789017
23379529 103 17838904733378136766
235170 7 16805597079552179855
23559900 14 18335410284119885149
3246872 21 18411694421887254462
329604 57 18334297574115344894
3737641 26 18341056198855807086
4283 87 18411410726491046851
46194498 28 17314224656360647397
463206 1 18338801237819403251
5104073 3 18272364240222874912
5309563 4 18338516447523539795
5486654 36 18341621421115603017

> <PUBCHEM_SHAPE_MULTIPOLES>
430.61
11.45
3.84
0.95
1.31
0.25
0.03
6.84
0.29
0.33
-0.42
-0.64
0.11
-0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
923.955

> <PUBCHEM_SHAPE_VOLUME>
242.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$