49826135
  -OEChem-05102403333D

 39 41  0     0  0  0  0  0  0999 V2000
   -1.9316   -3.0414   -1.1960 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9995   -1.2230    1.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757    1.6974    1.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1453   -0.0354   -0.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107    0.1419   -0.1459 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166    0.7511   -1.1040 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869   -0.3172    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    0.5387   -0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868   -0.5564    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889    0.2108   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775   -0.8501    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1823   -0.6728    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768    0.4142    0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739   -0.4505    0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5954    0.9425   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -1.5429   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086    0.6311    0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344    1.0215   -1.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511   -1.3258   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8457   -0.2389   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9656   -0.3803    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9871    1.0127   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6722    0.3511    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136    2.9217    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    1.3650   -1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -1.4784    1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902    1.0992    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145   -1.0380    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056    1.4717   -1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119    1.6586   -2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833    0.8453   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529   -2.0005   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5007   -0.8946    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.5820   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7557    0.4058    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4182   -0.7333   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786    3.2697    0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2437    2.7976   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3958    3.6727    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  9  2  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 20  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  3  0  0  0
  8 18  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 21  1  0  0  0  0
 14 28  1  0  0  0  0
 15 22  2  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49826135

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
7
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.11
10 0.12
11 -0.18
12 0.03
13 -0.15
14 -0.15
15 -0.15
16 0.11
17 0.08
18 -0.3
19 -0.15
2 -0.57
20 0.08
21 -0.15
22 -0.15
23 -0.15
24 0.28
25 0.4
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.45
4 -0.53
5 -0.16
6 -0.52
7 0.01
8 0.1
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 6 donor
5 5 6 7 8 9 rings
6 10 14 15 21 22 23 rings
6 12 13 16 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
02F8495700000001

> <PUBCHEM_MMFF94_ENERGY>
101.1182

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14490476426120944964
10906281 52 17822308876698111270
11089746 13 18410291423780480592
11315181 36 18410293652651956448
12107183 9 17833265324815606842
12236239 1 18261108591139144531
12616971 3 17894625977007882194
13533116 47 17274830104110198582
13583140 156 16988560242768117654
14251764 18 18113622296138503173
14573314 32 17704079481831351278
14790565 3 17894917338735661884
14840074 17 17894348891097553238
15183329 4 18410577284087313254
17844677 252 18059575857783226664
17980427 23 18187938252795629981
18785283 64 14708076404075946590
19489759 90 17775005704189951431
200 152 17967243222163505534
20511986 3 18261098673700994584
20567600 75 17132122346435336038
21033648 29 15195278695014950058
21236236 1 17603858966763338669
21267235 1 17168142305287278346
21623969 137 16370729218697147098
23081809 10 18260547844714747738
23175994 123 16008467642389462591
23198884 109 18272089409264950407
23402539 116 18201718457268452332
23522609 53 17969525787071337812
23536379 177 18272371966900467274
23559900 14 17632007666951134002
23569914 152 13752207981682854632
23569914 2 17268296822966442528
34797466 226 17488753392654415868
5104073 3 17313669377572355000
5283173 99 17632021857533726985
542803 24 18408042918259101674
6327066 14 18193554468418359621
6328613 192 18334017224336111652

> <PUBCHEM_SHAPE_MULTIPOLES>
472.28
15.35
2.09
1.36
12.07
0.33
0.05
-4.9
-0.32
-3.8
0.38
0.56
0.03
-1.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
1017.184

> <PUBCHEM_SHAPE_VOLUME>
266.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$