2435
  -OEChem-05032422413D

 27 29  0     0  0  0  0  0  0999 V2000
    0.5283   -2.8869   -0.0896 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9746   -0.8927    0.2675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747   -0.7438    0.4136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    1.0405   -0.4174 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848   -1.2272   -0.2354 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    1.5240    0.0115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1257   -0.1447   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4807    1.1680   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394   -0.1630    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   -0.1962    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446   -0.9926    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181   -0.4379   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275    1.1771    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698    0.9553    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425    1.7422    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911   -0.6390   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389    0.7170   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8126    0.0175    0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6586   -0.6400   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7024    1.3636   -1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8481    2.0144   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181   -1.8334    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844   -1.7382    0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485    1.8469    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478    2.8198    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326   -1.2975   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4048    1.2005   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 12  2  0  0  0  0
  5 16  1  0  0  0  0
  6 14  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2435

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
7
2
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.11
10 0.1
11 0.11
12 0.31
13 -0.15
14 0.31
15 -0.15
16 0.16
17 0.16
2 -0.82
22 0.4
23 0.4
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.55
4 -0.7
5 -0.62
6 -0.62
7 0.37
8 0.25
9 0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 donor
1 3 donor
1 5 acceptor
1 6 acceptor
4 2 3 4 9 cation
5 2 4 7 8 9 rings
6 10 11 12 13 14 15 rings
6 5 6 12 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000098300000001

> <PUBCHEM_MMFF94_ENERGY>
65.1193

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.759

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17987796285463633910
10967382 1 18411984658997422042
11401426 45 18343579659677002048
11471102 20 18412261731337073268
12236239 1 17346601872189507859
12730499 353 18334861589495059883
13862211 1 18340765958067045126
14251717 144 18341895173282107582
14415576 193 18335422352655843885
14911166 2 18412833495016975830
15196674 1 18410575080383961857
16945 1 18269570463023439752
18186145 218 18343030994484042426
200 152 17989204841736628793
20645477 70 18342459201182831558
21267235 1 18341341019353136686
21421861 104 17754738230171911739
21452121 103 18272076232743416064
21637258 2 15410620216784722700
221357 26 18412819175760100005
221490 88 18266463298512811387
22713019 99 18272941505260030102
231179 274 17749381547018251701
23402539 116 18343576361289785966
23402655 69 18341608192616259549
23557571 272 17313385574506695679
23559900 14 18272934955925254232
25 1 18408318869792058799
2748010 2 18267879448178158562
2871803 45 18411982416612842060
3060560 45 18413106147814706894
335352 9 18411138052656349294
33824 294 18410855443402337114
34934 24 18339637958221290594
3545911 37 18335139778858588749
3759504 43 17895199964769070938
4072396 5 18263910082315873970
4214541 1 18410012122415839773
495365 180 17489016180412804592
4990 188 18202288000033427686
5104073 3 18409167701527338561
543358 83 18197220239493423785
6138700 20 18265336114928185942
69090 78 18340767134413064222
77779 3 18409449189468032469
8272917 22 18270403776504191247

> <PUBCHEM_SHAPE_MULTIPOLES>
330.89
9.33
2.11
0.68
6.16
1.16
-0.01
-1.73
-1.53
-0.83
-0.01
0.1
-0.02
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
714.048

> <PUBCHEM_SHAPE_VOLUME>
186.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$