2291709
  -OEChem-04202406213D

 48 49  0     0  0  0  0  0  0999 V2000
    7.8803    1.0260    0.3772 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969   -1.1046    0.0790 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -2.5245   -1.6149 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342    2.5446    0.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170   -1.8793    0.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039    3.6649   -0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2557    0.2122    0.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    0.5270    0.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022   -0.2183   -0.0747 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941   -1.3698   -0.5247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648    1.3132    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    1.4018   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474    0.1607   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988    0.0075    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3706    2.4898    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858    2.6253   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2315   -0.4992    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941   -1.3157   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742    3.7260    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6256   -2.4550    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933   -0.8895    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917   -0.5011    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    3.7124   -0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881    0.0829    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422   -2.2358    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4989   -3.9629    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5319   -0.2912    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860   -2.6099    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8808   -1.6375    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8760    3.3983    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2181    2.3464    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7567    2.6781   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338    0.5363    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704    4.6363    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    3.6966    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -2.1573   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2107   -2.1572   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1216   -2.0962    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    2.7989   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542    3.7324   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683    4.5759   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9195    1.1342    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8030   -3.0301   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4824   -4.4364    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8989   -4.2733    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9861   -4.3333   -0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1580   -3.6588   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9230   -1.9459    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 18  2  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 22  2  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 33  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 19 23  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 26  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 27  1  0  0  0  0
 24 42  1  0  0  0  0
 25 28  2  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2291709

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
12
23
22
18
30
28
34
10
11
17
26
29
21
25
8
33
35
32
6
14
19
20
9
15
31
16
5
27
7
13
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.11
10 -0.49
11 -0.18
12 -0.09
13 0.1
14 -0.05
15 0.18
16 0.81
17 0.81
18 0.5
19 0.28
2 -0.08
20 0.28
21 0.09
22 0.54
24 -0.15
25 -0.15
27 0.11
28 -0.15
29 -0.15
3 -0.38
33 0.37
36 0.37
4 -0.43
42 0.15
43 0.15
47 0.15
48 0.15
5 -0.43
6 -0.57
7 -0.57
8 -0.57
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 10 donor
1 3 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
5 2 11 12 13 14 rings
6 21 24 25 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
14

> <PUBCHEM_CONFORMER_ID>
0022F7FD00000001

> <PUBCHEM_MMFF94_ENERGY>
81.7066

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.712

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18337673122510834227
11578080 2 13182197098280149449
11756154 67 18410858784596834126
11963148 33 17547291563912301143
12166972 35 17894917325681747460
12516196 113 18409167710175379066
12522641 126 17971757928312774325
12596602 18 17968654922369373930
13402501 40 18271804571323559248
13782708 43 18060134319322289142
13989917 61 18193277614182465618
14117953 113 18343021052299462573
14394314 77 18335704906292065611
14955137 171 18343020008089925337
15927050 60 17693659624930996100
17492 89 18266177421848496675
18336668 15 18187085052962534164
18608769 82 18341327873001894122
19611394 137 18335711601450280650
20721686 56 18263083378299674352
20771845 171 17462851209623285565
21033648 29 17845634985405009170
23559900 14 18411410740082681385
25019877 29 17275385417215869574
335352 9 18410007720670506117
350125 39 18272086089450409488

> <PUBCHEM_SHAPE_MULTIPOLES>
571.14
19.1
4.66
0.83
11.8
2.4
-0.2
-13.6
4.13
-3.65
-0.51
0.06
-0.16
0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1161.305

> <PUBCHEM_SHAPE_VOLUME>
337.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$