9607543
  -OEChem-05221304033D

 24 26  0     0  0  0  0  0  0999 V2000
   -0.4796   -3.3292   -0.0172 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    2.0384    0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5310    0.0541    0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416    0.5639   -0.0417 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113    0.4450   -0.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798   -0.7501    0.0418 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038    0.9553    0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202    0.8986    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011   -0.2345    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555   -0.4372   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420    0.8307   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470   -1.4981   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -1.5948   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999    1.4960    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0011   -0.5062   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909    1.4561   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645   -0.3882    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629    1.7479    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2824   -2.3776   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0221    1.8551    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0294    1.8616   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667   -1.5013    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276    2.5036   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7511   -1.1269    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 16  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9607543

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
5
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.11
10 0.09
11 -0.15
12 -0.15
13 0.11
14 0.56
15 0.3
16 0.04
17 0.37
18 0.15
19 0.15
2 -0.36
22 0.06
23 0.15
24 0.15
3 -0.36
4 -0.65
5 0.77
6 -0.71
7 -0.57
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 5 7 16 cation
3 6 7 17 cation
5 2 3 8 9 14 rings
5 5 6 7 16 17 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0092997700000001

> <PUBCHEM_MMFF94_ENERGY>
42.5972

> <PUBCHEM_FEATURE_SELFOVERLAP>
48.614

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18408320007868773509
10411042 1 17618223253015299791
10616163 171 18339081626623276406
12107183 9 17759235202933691816
12173636 292 18410849979776298711
12236239 1 17821727247304113680
12346645 44 18336544932748242835
12390115 104 18128835061875102913
12500047 106 18341609360726018650
12592029 89 18336266730257466107
13167823 11 18334573555850139082
13380535 76 18413673495577398703
13544592 145 18270412598620316126
138480 1 17689998929789636226
14123255 52 18409446959968633667
15042514 8 18192437587536552731
15196674 1 18410575089248404418
15375358 24 18273498987693612486
17539 30 17913196844075655239
200 152 16487255469345593457
20300324 65 18131064957307488469
204376 136 18410295783298626675
20510252 161 18343306972161109825
20645477 56 18410576210129302180
20645477 70 16988575563390950574
21065198 57 18339642351862025560
21267235 1 18408895048218371562
212916 134 18270662221802873202
21478907 32 17907856559123222119
21524375 3 18335139773967658907
22224240 67 18411992364833286075
23366157 5 17899139312825531083
23402539 116 18343576352378156557
23402655 69 18336548304803861964
23558518 356 17827356901937191106
23559900 14 18272932726736903368
245318 6 16377208890324802420
3004659 81 18335708192353594446
3071541 12 17907863903437553207
351380 180 18343862216811599284
3545911 37 18412829092749493220
366044 4 18409729556232592899
4214541 1 18410574002737625632
474229 33 18410294735669822587
5104073 3 18408602587057976162
532947 4 18127136273239314398
559249 180 18409443662209541762
573450 72 18334845143743452346
58051976 100 18333734645504982334
6138700 20 18123474874102444198
633830 44 18200313199903860367
6430166 295 18410008819269283152
69090 78 18410571799139944918
7364860 26 18124314896252877383
77779 3 18410013264845219136
9709674 26 18342464780878365446

> <PUBCHEM_SHAPE_MULTIPOLES>
324.13
10.13
2.49
0.59
9.29
2.04
0
-5.1
-0.09
-1.43
0.01
-0.03
0.05
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
701.727

> <PUBCHEM_SHAPE_VOLUME>
184

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$