3172
  -OEChem-05042421563D

 29 29  0     1  0  0  0  0  0999 V2000
   -0.6546    2.5950    0.9876 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8135    1.2561   -0.5486 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   -0.4952    0.1906 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.4480    0.1933   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832   -0.3708   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8798   -1.9039    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188    0.1369   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896    1.0946   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099   -2.6403    1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252    1.1181    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533   -0.9355   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873    1.0261    0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152   -1.0274   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7322   -0.0468    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041   -0.2564   -1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    1.2418   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -0.8349   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087   -0.8587    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468   -2.0061    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586   -2.4184   -0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872    1.6973   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    1.5578    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208   -2.8630    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762   -2.0869    2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -3.6067    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.7008   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856    1.7806    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6962   -1.8606   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7929   -0.1181    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3172

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
44
28
33
3
37
8
45
27
21
6
31
17
18
43
22
7
46
40
4
36
47
19
41
42
30
12
14
32
16
20
5
1
29
26
34
10
35
48
24
49
15
39
25
23
9
38
11
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.11
10 0.11
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.29
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.81
4 0.41
5 0.27
6 0.27
7 -0.14
8 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 3 cation
6 7 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00000C6400000002

> <PUBCHEM_MMFF94_ENERGY>
34.2626

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18123756618901516795
11132069 177 18202559609528599728
12202030 40 15793731810061361387
12346645 44 18410575084963863302
12932764 1 18117284661653525583
14787075 74 18194405717064119699
15076042 46 17982729671620998011
15207287 21 15140963975838001233
15375462 189 18411700980776153483
15669948 3 18060127735374314255
15775835 57 18342745104333893800
16945 1 18040439901557674103
18186145 218 18408040719568214220
19422 9 18272089370483826206
201361 129 18337676304411596706
204376 136 17895479236522023518
21524375 3 18410012174050126686
22445834 79 18191587437018843635
228727 97 18341896298621444504
23236772 104 18412266138068425579
23402539 116 18271804666250832884
23419403 2 17245293029493944025
23557571 272 17560815354489571820
23559900 14 17772188605002102214
23598294 1 18059572460506306147
3312278 4 18410575110897223295
34934 24 18341894069865935125
474 4 18187933910377711684
568465 68 17898596377524522659
57426455 19 18337115682172181242
7097593 13 17833545700254627482
7364860 26 18268711615229559710

> <PUBCHEM_SHAPE_MULTIPOLES>
290.94
6.78
2.52
1.06
4.2
0.11
-0.14
-1.69
1.12
0.75
-1.19
0.05
0.21
-1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
560.698

> <PUBCHEM_SHAPE_VOLUME>
182.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$