56699996
  -OEChem-05032417453D

 36 38  0     0  0  0  0  0  0999 V2000
   -0.4892    2.3661    0.3476 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732   -2.9088   -1.1597 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8378   -3.0734    0.9860 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147    3.2129    0.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7760   -1.3233   -0.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753    1.1620    0.5489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328   -0.8898   -0.1558 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8447    0.2801   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    0.1219    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341   -0.1925    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    0.0013    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -1.3682    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314    0.0533    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459    1.0093    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211   -1.2602    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664    1.3910    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257    1.5315   -1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448    0.3377   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -2.7407    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984    1.8591   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8624   -0.5189   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686    0.9499   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587   -0.5935   -1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122   -0.7516    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2413    0.9832    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556   -2.1415    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5067    2.4307   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959    1.4536   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0630    1.6718   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5927    1.2024    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6701   -0.5658    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9244    0.4107   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780   -1.8703   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558   -3.5071    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2080    1.2409   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3688    3.3708   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 36  1  0  0  0  0
  5 21  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  2  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56699996

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
7
2
8
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
11 0.17
12 -0.14
13 0.06
14 0.3
15 -0.15
16 -0.01
19 0.82
2 -0.34
20 0.12
21 0.62
22 -0.14
26 0.15
3 -0.34
33 0.37
35 0.15
36 0.45
4 -0.53
5 -0.57
6 -0.57
7 -0.49
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 donor
3 8 17 18 hydrophobe
5 1 10 13 14 16 rings
6 6 10 11 12 14 15 rings
6 7 13 16 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
44

> <PUBCHEM_CONFORMER_ID>
03612C5C00000001

> <PUBCHEM_MMFF94_ENERGY>
44.0994

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.741

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17833831946866754770
10498660 4 18339079289791620300
10616163 171 18339920425024314097
10759866 29 18114177515135182218
10906281 52 18335996285515900217
10967382 1 18124307199918961121
11578080 2 17243565400716154439
12011746 2 18410851101005609231
12236239 1 18040713667521820896
12390115 104 18200605695856706489
12403814 3 17530956995203065724
13140716 1 17905593755153938099
13862211 1 18340479058108633890
14787075 74 18334856160192232371
14790565 3 18410581677633856208
15042514 8 18194683889554572763
15196674 1 18339358561365322378
16752209 62 18411975875625537792
16945 1 18268135625380472171
17980427 23 17749401346786208581
1813 80 13398640471838898752
19591789 44 18412821399824626298
20602899 9 16558755645617704846
20871999 31 18412826893362409732
21267235 1 18340771537371487219
22182313 1 18198085671262263390
2334 1 18412255130236083593
23366157 5 17899981525726043514
23402539 116 18341890788574153332
23557571 272 18273502277749415388
23559900 14 17911509896737898058
2748010 2 18412536592343755521
3004659 81 18337393739410283894
34934 24 18267859489744630849
350125 39 18410856573052770929
3759504 43 17967253134858828338
474 4 17095812130754686684
474229 33 18410011052573402691
4990 188 17989210322194175732
5104073 3 18338793395140160009
5486654 2 18410572911947976751
559249 180 18410291373005744490
59755656 215 18343580742246365231
7364860 26 17910950236549798027

> <PUBCHEM_SHAPE_MULTIPOLES>
420.35
10
3.01
0.87
8.78
1.02
0.1
-3.37
2.33
-2.37
0.03
0.54
0.05
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
906.701

> <PUBCHEM_SHAPE_VOLUME>
234.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$