1593309
  -OEChem-05042420423D

 31 32  0     0  0  0  0  0  0999 V2000
   -6.5402    0.3532   -0.4331 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9866   -1.9232    0.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912    2.4212   -0.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146    1.6148   -0.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865    0.2242    0.3360 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    1.9661   -0.1524 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -0.2329    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794   -0.7464    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571   -0.2347    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856    1.5883    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296   -1.0831    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179    1.1811   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467   -0.7387    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7142   -0.6996   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8038   -0.3427    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022   -0.8157   -1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480   -0.0162    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463   -0.4891   -1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7191   -0.0894   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1742   -1.9373   -0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734    0.5885    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793   -1.0284    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706   -2.1310    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032    2.9466   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7642    0.0189   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704   -0.2818    2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108   -1.1261   -1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7362    0.2937    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760   -0.5512   -2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5761   -2.2128   -1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575   -2.6925   -0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 20  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1593309

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.11
10 0.69
11 -0.18
12 0.62
13 0.03
14 -0.29
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.11
2 -0.57
20 -0.3
23 0.15
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.57
5 -0.42
6 -0.49
7 0.03
8 0.62
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 donor
6 13 15 16 17 18 19 rings
6 5 6 7 8 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
00184FDD00000002

> <PUBCHEM_MMFF94_ENERGY>
50.8724

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17458341944728037027
10693767 8 18270955735373376806
11471102 20 18335136531072119680
12011746 2 18334017163847515935
12236239 1 17989486334088348387
12553582 1 18336824208749456698
12670546 56 17418374679366768594
13140716 1 18190175874874480074
13533116 47 17918273168616078426
13583140 156 14692000298284046274
13862211 1 18409445848121061642
15048467 5 16153431631972574895
15081414 286 18335708303110588756
15196674 1 18336263556545035595
15536298 74 18341048609711430952
15788980 27 17846781823356728719
15848702 151 18060426780956848166
17834072 8 18334013886945471453
1813 80 18200606799963501294
18186145 218 18113614624947175994
18222031 100 18343017762117370266
18335252 114 18343010079027844701
19141452 34 18060699498226327502
19784866 140 18188495662177838042
200 152 18201997729137793913
20612939 158 18410298033735058188
20645477 56 17458340832706209427
20645477 70 18410289242010667966
21267235 1 18411426094247691043
21307412 95 18200051559456310566
21728266 224 16271916147521996271
221357 26 18336262362227882789
2215653 11 18334575728871417319
22182313 1 18188472636932114900
23175994 123 18186805790104561349
23402539 116 15626221291570084857
23557571 272 14476964476309008899
23559900 14 18334293210106890424
2838139 119 18339071589838730301
2871803 45 18260547797216854472
29717793 49 17917993871467452709
3060560 45 18412824681781670334
3286 77 17060331938054880458
335352 9 18408039615424262190
5104073 3 18263077876382816961
59755656 215 18187364294803871319
633830 44 18114738342942053911
8272917 22 18411134710739548871
9971528 1 18273493477429802832
9981440 41 17049620731694840361

> <PUBCHEM_SHAPE_MULTIPOLES>
389.96
12.43
1.83
1.06
5.94
0.7
0.01
-2.04
2.64
-2.53
0.2
0.55
-0.28
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
820.282

> <PUBCHEM_SHAPE_VOLUME>
222.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$