55333740
  -OEChem-05102421213D

 40 42  0     0  0  0  0  0  0999 V2000
   -3.2099   -1.5779    0.1864 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6229    0.3303   -0.5432 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6711    0.1021    1.0319 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792    0.5009    2.0344 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976   -2.2777    0.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1910   -0.5027   -1.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7500    1.7793   -0.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210   -0.0100   -0.0836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899    3.4599   -0.4090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2262    0.4881    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2557   -0.9428   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0200    1.2781   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0030   -1.7374    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7599    0.4710    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728   -0.9030    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273    0.9684   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885   -0.0383   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753    2.3442   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066   -1.0918   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326   -0.7409   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333   -0.0826   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346   -1.6703   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809    0.5178    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849   -1.3412   -0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313    0.8470    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3422   -0.1705    0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1516    1.0122    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1834    0.4453    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3265   -0.8990   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1499   -1.4659    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9129    2.2020    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2066    1.5643   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9460   -2.6540   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0849   -2.0330    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434    0.9211   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053   -2.6549   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0201    1.2580    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702   -2.0828   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619    1.8277    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1972   -1.2444    1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  5 19  2  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 35  1  0  0  0  0
  9 18  3  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55333740

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
13
11
4
10
15
14
12
8
9
7
3
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
12 0.18
13 0.18
14 -0.18
15 -0.14
16 0.02
17 0.1
18 0.54
19 0.54
2 1.2
20 0.09
21 -0.01
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.79
3 -0.34
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.34
5 -0.57
6 -0.65
7 -0.65
8 -0.49
9 -0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 acceptor
5 1 14 15 16 17 rings
6 10 11 12 13 14 15 rings
6 20 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
3

> <PUBCHEM_CONFORMER_ID>
034C536C00000001

> <PUBCHEM_MMFF94_ENERGY>
45.2628

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.672

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18412258476363747512
11315181 36 17458632246078844563
11578080 2 14259975775490654769
11646440 116 17917996096292323408
11719270 70 18343582928406298318
12166972 35 17313106384025805965
12236239 1 17385442132972298870
12516196 113 17917994979257915105
12596602 18 16950567717749746528
12730499 353 17917716790448449582
12838862 33 18336251381051444173
12916748 109 18410015420549614726
13073987 5 18336825278080080378
13402501 40 18342177773861977273
13533116 47 16805597050077940938
13914758 101 15140950739165468031
14170010 4 17918275368145781616
14251764 18 17967250914544910518
14461889 52 18411140259494767978
14933364 13 18341619213233101359
15183329 4 18409737244366321546
15419008 145 18188197707870613632
15419008 47 18060414716436432056
15537594 2 13110964189095972341
18608769 82 18341330067629429227
19377110 9 18040995107579514059
19611394 137 17970082238912904427
20157964 124 16200152110752291146
20281389 69 17822008726713071948
21033648 29 17702645788132130522
21150785 3 13254796854344559106
21267235 1 18337399331357340043
21315759 40 17240762887226620266
21315764 268 18260824921550710204
221357 26 18272373053047301157
23559900 14 18412543232632311489
34797466 226 17917159368202100532
350125 39 18411421721786607773
3545911 37 18342460339565195807
4073 2 18114752640936272546
4197921 191 18186525406255350260
4325135 7 18341896307728389599
5104073 3 18269274556181356410
59755656 215 18413112744678810119
59755656 520 17168141282394725891
999808 66 12463565227771075613

> <PUBCHEM_SHAPE_MULTIPOLES>
500.65
21.22
2.2
0.96
7.64
1.12
0.18
1.44
2.9
-2.38
-0.32
1.8
0
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1053.967

> <PUBCHEM_SHAPE_VOLUME>
282.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$