323282
  -OEChem-04192416563D

 27 28  0     0  0  0  0  0  0999 V2000
   -6.0865    0.6407    0.5874 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659   -0.7159   -0.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324   -1.6276    1.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860    0.9145    0.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728   -0.6784   -0.6771 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147   -0.2127    1.0244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2068   -0.3413   -0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008   -0.2046   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442   -1.0962   -0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4509    0.7382    0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724   -0.7549    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    0.7494   -1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5606   -0.7627   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7674    1.0716    0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8223    0.3211    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.0559   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147    1.2524   -0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1157    0.7623    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517   -1.9422   -1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894    1.3658    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561   -1.4786   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593    1.1679   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3822   -1.3467   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728    1.9153    1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155   -0.5489    1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780    2.0221   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0870    1.0998    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  2  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
323282

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.19
10 -0.15
11 0.62
12 -0.15
13 -0.15
14 -0.15
15 0.19
16 0.78
17 -0.15
18 -0.04
19 0.15
2 -0.23
20 0.15
21 0.37
22 0.15
23 0.15
24 0.15
25 0.37
26 0.15
27 0.15
3 -0.57
4 -0.57
5 -0.55
6 -0.54
7 0.12
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 6 8 11 12 17 18 rings
6 7 9 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0004EED200000001

> <PUBCHEM_MMFF94_ENERGY>
50.8743

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18187650214992410772
10498660 4 17489592229499754360
10912923 1 18408037433564960359
11287383 113 16443067222354271321
114674 6 16371564774715447066
12107183 9 17614274472925081073
12236239 1 18410009944292251934
12390115 104 16772973389305229769
12596602 18 18334016111896884179
12730499 353 15482675697113321470
13533116 47 17967531233669185835
13631057 29 17899981822274186667
13675066 3 15357697513060827958
13760787 19 18409167739849928846
13760787 5 18260543424787361447
13955234 65 17749381569184042298
14123238 8 18343582949584981957
14251764 18 18342461452879337579
14251764 75 16302355165155068852
14252887 29 16515400742677319434
14341114 328 18408885144108001242
14573314 32 15769783441701747216
15242439 84 15554450699388004831
15788980 27 15285354041778622199
17834072 33 18334011735161659187
17844677 252 13695870315881978855
19050596 39 18333448763707047174
19141452 34 15864361272034407235
200 152 17385437722067246861
20645477 56 17418375788127687615
20645477 70 17095514076787495082
21033648 29 16588571115228281413
221357 26 13902193655495987883
22289505 5 14692574295331034394
23402539 116 18131626807659553053
23557571 272 17274555247192761257
23559900 14 17346325877559503286
26918003 58 16660363688076937896
300161 21 18410851062413979725
3060560 45 13038906642814556020
33824 294 16877937222915193610
34797466 226 16701746063099144972
3545911 37 17489593354875858341
4340502 62 17676211285709614371
465052 167 15719381825370521928
474 4 17969507202578841188
5104073 3 17677612128401526320
5374978 207 17894348873859557564
542803 24 18411982472510675037
5924683 9 16733558250832978019

> <PUBCHEM_SHAPE_MULTIPOLES>
335.59
12.91
1.23
1.11
4.08
0.04
0.07
-2.62
1.12
0.08
0.1
-0.88
0.13
-1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
722.734

> <PUBCHEM_SHAPE_VOLUME>
183

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$