12386161
  -OEChem-04182408463D

 17 18  0     0  0  0  0  0  0999 V2000
   -3.8447   -0.5105    0.0004 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    2.9103    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137   -2.2647   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831   -1.6875    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503    0.6697   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928   -0.6687    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    1.7224   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216   -1.0747    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    0.9882   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6907    1.2922    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    0.0027    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487   -0.0358   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -1.3436    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    2.0200   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    2.0860    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104    0.1836   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865   -2.1758    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12386161

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.11
10 -0.14
11 0.12
12 -0.15
13 0.16
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.57
3 -0.57
4 -0.62
5 0.09
6 0.4
7 0.47
8 0.47
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 4 5 6 9 12 13 rings
6 5 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00BCFF7100000001

> <PUBCHEM_MMFF94_ENERGY>
32.1293

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.481

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338799021441724230
11206711 2 18192998118958428972
11471102 20 18410288151336823175
12032990 46 18410299094618373419
12382932 28 18411696629699976026
12423570 1 12389029363955875970
12524768 44 18342744004811775118
13140716 1 17978508959835347793
14648413 74 18047471415840502265
14993402 34 18413109476530178279
16945 1 18338799025821249957
17844478 74 17968101914990779981
193761 8 17762055840831935111
20201158 50 18408603677652828683
20510252 161 18271804554117531040
20511035 2 17912362327423240029
20588541 1 18410013268707741239
20871998 184 18129377111878773783
21501502 16 18266744571641662368
2334 1 17545884188410653153
23402539 116 18271513230733259799
23463225 33 18409168800711794315
23552423 10 18261395597896387526
23559900 14 18198906921313393518
241688 4 18338516326821123281
2748010 2 18338514119287015245
5084963 1 17986385586132084378
528886 8 18339639039899116370
53812653 166 18198901607394291568
53812654 25 18271516567796144055
63268167 104 18338519741515146361
7364860 26 18125722541513434121

> <PUBCHEM_SHAPE_MULTIPOLES>
256.76
4.68
2.35
0.61
1.72
0.77
0
-1.34
0
-0.07
0
0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
550.996

> <PUBCHEM_SHAPE_VOLUME>
144.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$