70471025
  -OEChem-04252406153D

 48 50  0     1  0  0  0  0  0999 V2000
   -5.7450    0.7102   -1.8154 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2845    2.8660    0.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    1.7854    0.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148   -1.1380   -0.0726 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -2.9601   -0.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300   -2.6123    0.1067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607   -0.2467   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938    0.1694   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006   -0.4883    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732   -0.8652   -1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741   -1.5173    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6542    0.8134   -0.1905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5247    0.5978    1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973   -1.6228   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -0.7217    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6737    1.5934    1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -1.2812    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700    0.6715    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241   -3.3793    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256   -0.4109    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709    1.5179    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    0.9758    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    3.3365    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4347    2.2065   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -1.2007   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636    1.1371   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192    0.2994   -2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117   -0.8831    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979    0.4535    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526   -1.7986   -1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -0.4830   -2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724   -1.5785    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845   -2.5102    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2343    1.8256   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9325    0.7373    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9359   -0.4189    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4523    1.4121    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3173    2.6230    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1496    1.5051    2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    1.0518    0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825   -4.4507    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347   -0.8175    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792    4.4303    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    3.0162    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597    3.0637   -0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2872    2.8499   -0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7179    2.7787   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7935    1.3427   -1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  5 19  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70471025

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.23
10 0.37
11 0.37
12 0.23
14 0.41
17 0.31
18 -0.15
19 0.47
2 -0.36
20 -0.15
21 0.08
22 0.08
23 0.28
24 0.28
3 -0.36
4 -0.84
40 0.15
41 0.15
42 0.15
5 -0.62
6 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
3 4 5 14 cation
3 5 6 19 cation
6 15 17 18 20 21 22 rings
6 4 7 8 9 10 11 rings
6 5 6 14 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
04334D7100000001

> <PUBCHEM_MMFF94_ENERGY>
100.5846

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.85

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17834961863048138394
10688039 33 17969507013463169005
11045977 3 18114471076566491259
12236239 1 17561074770477398111
12403259 415 17895476921724594111
12633257 1 18040983055790719611
12730499 353 18335143085408783539
12769317 202 18411692210031097657
13402501 40 18187076244021338189
13583140 156 18409164437858848503
13878862 14 18191849164305769893
13947920 75 16415209965756889264
14114211 80 18265910222736761140
14790565 3 18264777738830325868
15081414 286 18409451362321064533
15342168 16 18409450310064321231
15475509 35 16443621273515654450
1601671 61 18334857268584081508
16760501 71 18410864261360235529
1813 80 17628363666869978214
20157964 124 18411132507763873199
21033648 144 18408881828957712511
21033648 29 18197494232816888688
21033650 10 15338851832954694451
21041028 32 18122618349525953686
21120745 212 16022513581175604883
21298829 104 18272931622097618985
22122407 14 18199764548709425409
22289505 5 18336536110542480349
23559900 14 18339360760510605539
23845131 108 18261951955086384307
25 1 18337665416917654974
335352 9 18410853270692081142
397830 11 18188790400719863089
4409770 3 14961419933672605415
474 4 18412538834153212115
5104073 3 18260550022100215515
5385378 56 18410012122357674954
8272917 22 18342179925234696511

> <PUBCHEM_SHAPE_MULTIPOLES>
473.17
12.84
3.41
1.2
13.94
0.19
-0.31
-8.32
0.14
-4.57
0.2
1.99
-0.18
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
986.302

> <PUBCHEM_SHAPE_VOLUME>
276.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$