72124
  -OEChem-04242415173D

 37 38  0     1  0  0  0  0  0999 V2000
   -6.5491    0.6150   -0.5145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267    1.2457    0.1627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691    1.3835    0.0681 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615   -0.4512    0.2695 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3805    0.0332    0.0190 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563    1.8120    0.3082 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6161   -2.2334   -1.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682   -1.1842   -0.1003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6876   -0.8225   -0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052    0.0609    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8645   -1.7219    1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125   -0.0743    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3350    0.4366   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426   -1.2278    0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063    0.9551   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580   -0.3244    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -1.3530    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    0.8299   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0423    0.5306    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0232    2.6731    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5014   -1.1833   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052   -1.9586   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4214   -1.6357   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947   -0.6388   -1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065   -1.9351    1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4873   -1.0060    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4392   -2.6485    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181    2.2931    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305   -2.0582    1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    1.8556   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817   -2.2587    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720    1.6379   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580   -1.4006    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754    0.6581    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5228    2.5450   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7296    2.5377    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890    3.7154    0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  4 33  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  5 34  1  0  0  0  0
  6 19  2  0  0  0  0
  6 20  1  0  0  0  0
  7 21  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72124

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.3
12 0.09
13 0.57
14 -0.15
15 -0.15
16 0.1
17 -0.15
18 -0.15
19 0.55
2 -0.51
20 0.25
21 0.62
28 0.37
29 0.15
3 -0.37
30 0.15
31 0.15
32 0.15
33 0.4
34 0.4
4 -0.55
5 -0.51
6 -0.7
7 -0.56
8 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 7 acceptor
4 4 5 6 19 cation
6 12 14 15 16 17 18 rings
6 2 3 8 9 10 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10

> <PUBCHEM_CONFORMER_ID>
000119BC00000004

> <PUBCHEM_MMFF94_ENERGY>
82.9248

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.706

> <PUBCHEM_SHAPE_FINGERPRINT>
11045977 3 18334296499988340808
11315181 36 18060138743359526665
12236239 1 18272086115367899861
13167823 11 18343580750599007126
13533116 47 18131070437823031616
14341114 176 18408890658862138889
14528608 73 18409164437304590014
15183329 4 18342461404959788702
15196674 1 18335983159462840872
15788980 27 18059857272303340726
17834072 33 18272367589774891812
17834072 8 18333733498643160830
17844677 252 18343309158336646240
1813 80 13614526276753158986
200 152 17989486320565169083
21267235 1 18335708247934682163
21279426 13 18408040701787094444
21682296 61 17845383141740651942
221357 26 18412262805643640140
2215653 11 18411986841030725766
23402539 116 18342733040039655023
23536379 177 17917991654931901382
23559900 14 18409447011977648848
29717793 49 18131351895176625212
300161 21 17967803960282537899
3004659 81 18408323272950889952
34797466 226 17846505880029175565
3545911 37 18187083940908297667
4073 2 18114748234747726130
5104073 3 18334294292401726520
59755656 215 18187363177642843663
633830 44 18334849545979552254
7495541 125 16702013218680868450
90127 26 18334018310803997616
9971528 1 18187365450123785132

> <PUBCHEM_SHAPE_MULTIPOLES>
396.41
15.11
2.06
0.87
2.38
0.32
0.01
0.98
-2.85
2.29
0.08
-0.23
-0.31
1.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
832.044

> <PUBCHEM_SHAPE_VOLUME>
219.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$