74766100
  -OEChem-07222402313D

 53 55  0     0  0  0  0  0  0999 V2000
    6.6594   -0.7813    2.2875 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8846   -3.3671    0.8571 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256    3.2546   -0.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5070   -1.6931   -0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441   -0.3218   -0.7289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451    0.4646   -0.0202 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    3.7701   -0.8936 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019    1.8526   -0.9950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8013   -4.3012   -0.3631 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    1.5704   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890    2.9661   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458    1.2974   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    0.7396   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224    1.0768   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993    2.6780   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883    3.4975   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457   -1.0914   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4240   -3.3518    0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635   -0.9334    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447    3.1698   -1.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661   -2.7677    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433   -1.4508    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063   -0.6119    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800   -2.3357   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    4.1698    0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2891   -3.5957   -1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8189   -5.2297    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011   -1.3769    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9749   -3.1005   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8354   -2.6212    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729    4.1993    1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4142    4.2248    1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -0.3238   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192    4.5769   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696   -0.8484   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321    0.9534    0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1881   -2.5754    0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3441   -3.8714    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921    3.8229   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422   -3.4737    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591   -0.7398    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247    0.3505    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181   -2.7213   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1780   -2.9902   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5457   -4.3110   -2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5173   -2.9412   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7310   -4.7118    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0872   -5.9553   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4356   -5.8091    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366    3.8858    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820    5.1680    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1579   -4.0691   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4268    4.2471    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 30  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 19  2  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 35  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  6 36  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  2  0  0  0  0
  8 14  2  0  0  0  0
  8 20  1  0  0  0  0
  9 18  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 33  1  0  0  0  0
 15 16  1  0  0  0  0
 16 34  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 28  1  0  0  0  0
 23 42  1  0  0  0  0
 24 29  2  0  0  0  0
 24 43  1  0  0  0  0
 25 31  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  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 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 31 32  3  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74766100

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.18
11 0.31
12 0.12
13 -0.15
14 0.41
15 0.08
16 -0.15
17 0.1
18 0.41
19 0.62
2 -0.19
20 0.47
21 -0.29
22 -0.14
23 -0.15
24 -0.15
25 0.48
26 0.27
27 0.27
28 0.18
29 -0.15
3 -0.36
30 0.19
31 -0.2
32 -0.18
33 0.15
34 0.15
35 0.4
36 0.37
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.6
52 0.15
53 0.18
6 -0.55
7 -0.62
8 -0.62
9 -0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 acceptor
1 32 hydrophobe
1 4 acceptor
1 5 donor
1 6 donor
1 9 cation
3 5 8 14 cation
3 7 8 20 cation
6 10 11 12 13 15 16 rings
6 17 23 24 28 29 30 rings
6 7 8 10 11 14 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
0474D71400000001

> <PUBCHEM_MMFF94_ENERGY>
108.976

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.992

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18410581682065980212
10622 236 18410294756891289039
1100329 8 18265061227640075092
11135609 149 18122884676796681247
11399510 152 18058991974491508360
12107183 9 18339094704961495899
13140716 1 18339083683780768420
13540713 5 18262532454270765996
13692114 37 18200033911894002869
13782708 43 17677602228608215527
13911852 28 18337391668650770719
14866123 147 18337959961648516201
17492 89 18408886256594260182
19301679 30 18339931514677832419
19315092 285 17916592079703904675
19319366 153 17689158232716603148
21033648 29 17630021803697949106
21133410 58 18120362414250847119
21344244 78 18195797681705391618
21703447 108 18127696134773503096
21792965 215 17058623336056812489
22223350 30 18343579616501308025
23569914 152 18122872470980298063
3383291 50 18050292470773034977
3534868 343 18048049746309805029
3882209 13 18265314252747414703
444735 79 18338502145788723450
5104073 3 18340202999761092552
6058803 2 18263947538605213469

> <PUBCHEM_SHAPE_MULTIPOLES>
616.5
17.33
8.27
1.37
1.24
0.35
0.49
-25.29
6.14
-15.18
0.66
0.72
0.42
-4.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1306.265

> <PUBCHEM_SHAPE_VOLUME>
344.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
