127124980
  -OEChem-06202408573D

 26 26  0     0  0  0  0  0  0999 V2000
   -0.2785   -3.3699   -1.0844 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2782   -3.3695    1.0845 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   -3.1244    0.0002 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785    1.1469    0.0004 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680    2.6700    1.0843 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8683    2.6696   -1.0844 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790   -0.6732    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718    1.2134   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572   -1.2715   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092    0.9490   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898    0.6633   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742   -0.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -0.7218   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    1.4986   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039    1.8420    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008    0.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502    1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077    1.0366    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729   -0.8643    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460   -1.4250   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038    2.5794   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994    2.2311   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552    2.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363    1.7372    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486   -0.0205    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
127124980

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.34
10 -0.14
11 0.12
12 -0.15
13 -0.15
14 -0.15
15 1.16
16 1.16
17 0.62
18 -0.14
19 -0.3
2 -0.34
20 0.15
21 0.15
22 0.15
23 0.37
24 0.15
25 0.15
26 0.15
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.57
8 -0.55
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 19 hydrophobe
1 7 acceptor
1 8 donor
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0793C5F400000001

> <PUBCHEM_MMFF94_ENERGY>
36.2461

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18198321027681737424
10411042 1 17689999354869994786
10493431 412 18411706465075324673
10616163 171 18339081613906835262
11322862 65 18409731759434745542
11357001 24 18191309483857280530
12173636 292 18410289190344934332
12500047 106 18412258454794250984
12532896 13 18410295783108787678
12553582 1 17618228750810114078
12592029 89 18191589653190092907
12788726 201 18192139606641561474
13052359 8 18335699485542015339
13140716 1 18193283996223909371
13544592 145 18270412581619333772
13583140 156 16950275213228733424
138480 1 17329991291988240770
14178000 22 18336256864838678740
14178342 30 18264190574124817000
14508225 48 17979342381027580101
15042514 8 18192438678162392131
15309172 13 18336550404267870945
1741750 31 18413107256132365024
17539 30 18125993008452003311
18186145 218 18269843008304699860
19591789 44 18337955567306375323
204376 136 18337674113757203777
20510252 161 18343305889634399801
20524608 308 18340487867328832714
20602899 9 15626222437867540932
20645476 183 18408037416432602948
20645477 56 18410859884414429832
21041028 32 17757844702681628243
21339142 126 18126005116191845598
21426921 1 18267024041142984852
21524375 3 18410572847159255989
22224240 67 18341623611881337473
23402539 116 18270112551999035767
23557571 272 18198916975356975836
23558518 356 18334018319552888866
23559900 14 18272371954616978044
23728640 28 18337670918533495034
257057 1 17548976010665351031
2748010 2 18265633003940583207
298252 57 18334856095546073400
3071541 12 17764312738777159917
3091708 16 8981297514017600681
352729 6 18411143558255731269
4214541 1 18410855508159181824
474229 33 18410295826517234041
5104073 3 18339356483471862776
54173680 148 18193839477287172915
559249 180 18409162200360124698
573450 72 18261940952017780440
58779409 54 18268418217133205863
6138700 20 17835525921377188670
633830 44 17986395477431737444
69090 78 18408882932263361552
6992083 37 18113622321655515644
7364860 26 17835802989210180695
77188 2 17545603812972035063
81228 2 18121207951180460137
9709674 26 18272093824955483238
9925002 15 17970640798697807069

> <PUBCHEM_SHAPE_MULTIPOLES>
336.52
7.58
3.79
0.76
12.02
2.96
0
-5.07
0
-4.27
0
-0.27
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
711.381

> <PUBCHEM_SHAPE_VOLUME>
189.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
