137003167
  -OEChem-04242409053D

 47 50  0     0  0  0  0  0  0999 V2000
   -1.7316    2.6895    0.1945 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   -2.1389   -0.1369 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709    0.3905    2.4121 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5757    1.5609   -1.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9871    0.7295   -2.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325   -0.5935    0.0052 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748    0.9796    0.0293 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665   -2.7596   -0.1442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152   -3.1239   -0.1831 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -0.0853   -1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894   -0.7374    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7874    1.1898   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795    0.5568    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -1.4391   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404   -0.8887   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    1.2048   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270   -1.7989   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931    0.4945    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619    0.0887    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214   -1.2855   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    0.9800    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -3.5322   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    0.9990    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386    0.5470    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6052    0.8508   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5959    0.6812    1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226    0.6099    0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9292    1.2887   -1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9199    1.1190    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5866    1.4225    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189   -0.8576   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764    0.1320   -1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717   -1.5683    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622   -0.9712    2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663    1.5045   -1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    2.0057   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174    1.3654    1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254    0.4027    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330    1.1997    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -4.6007   -0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7983    1.2024    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0464    0.4761    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6565    0.4067   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4614    1.5292   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4317    1.2229    2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6175    1.7632    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6087    0.9850   -3.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 16  2  0  0  0  0
  5 25  1  0  0  0  0
  5 47  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 14  2  0  0  0  0
  8 22  1  0  0  0  0
  9 17  1  0  0  0  0
  9 22  2  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  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 23  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 30  2  0  0  0  0
 28 44  1  0  0  0  0
 29 30  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
137003167

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
10
12
4
7
9
5
3
11
13
6
8
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.18
10 0.37
11 0.37
12 0.3
13 0.3
14 0.41
16 0.62
17 0.31
18 -0.15
2 -0.19
20 0.19
21 0.18
22 0.47
23 -0.14
25 0.08
26 0.19
27 -0.3
28 -0.15
29 -0.15
3 -0.19
30 -0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.45
5 -0.53
6 -0.84
7 -0.66
8 -0.62
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 27 hydrophobe
1 4 acceptor
1 5 donor
3 6 8 14 cation
3 8 9 22 cation
6 15 17 18 19 20 21 rings
6 24 25 26 28 29 30 rings
6 6 7 10 11 12 13 rings
6 8 9 14 15 17 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
082A809F00000001

> <PUBCHEM_MMFF94_ENERGY>
103.9296

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.847

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17603871117547409452
10165383 225 18342740710888312016
10319926 262 16443071556071342083
10411042 1 17619064370789069407
10906281 52 18410302376215993865
11135609 187 18339919321819131741
11823591 26 18412541011859997186
12236239 1 17894908581750661932
12390115 104 18271815652154943539
12596602 18 16950285130898986016
12838862 33 18339065043142629756
13140716 1 18339360876748269081
13583140 156 16660634176806704991
13631057 29 18200584926228579271
13685833 64 8934998174831479620
13690498 29 14117501174189818877
13911987 19 18337659859325017453
14117953 113 18334575724735102580
14790565 3 18339369663982792249
14840074 17 18412824664501321109
15131766 46 16083363192583533628
15183329 4 15482675658743412848
15188451 53 13984671386303633249
15297060 5 18343866636565049426
1577012 14 18114181995392642380
17980427 23 17822013158934952367
18222031 100 7925905980940068899
20554085 129 17988629793103292034
20567600 254 18412539907942437396
21033648 144 18412258403122749215
21033648 29 18200301251985299048
21033650 10 15697726921833314475
21150785 3 15267341825012559793
21756936 100 17775575234544954091
21781055 127 17703229495451880234
22149856 69 18193300545877464057
23198884 109 16487260958292900209
23559900 14 18272662246771255198
2838139 119 18272926133609215212
34797466 226 15051434043045187945
350125 39 18266745679833343742
4098825 35 15410901725773336400
5104073 3 18335707134816090354
5385378 56 18338238168039420754
543368 44 18060420197251972689
59755656 520 18343014502184523310
6608658 132 17346600725486572809
6669772 16 18272938185108418934
9663363 56 8935000347910741124
9981440 41 18334298699181181298

> <PUBCHEM_SHAPE_MULTIPOLES>
573.05
18.01
2.75
1.37
19.66
2.59
-0.01
-13.46
-1.51
-0.24
0.23
-0.92
-0.48
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1255.741

> <PUBCHEM_SHAPE_VOLUME>
311.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
