322051
  -OEChem-05042407473D

 27 28  0     0  0  0  0  0  0999 V2000
    0.9740    0.4935    0.9476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    1.9267   -0.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623   -0.8044   -0.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595    0.4487    0.7419 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732    0.4949   -0.8769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777    0.1723    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277    0.0963    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442    0.7642    0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777   -0.6843   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    0.9300   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532   -0.9872    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9449    0.4920    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0785   -0.9563   -1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1688   -1.3619    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -0.0372    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.6190   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621   -0.3681   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    1.4358    1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -1.1769   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756    1.0836    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848   -1.6109    1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832    1.0226   -1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374   -2.2435    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7887    0.9499    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2493   -1.6260   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7674   -0.8497   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1749   -0.5800   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
322051

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
35
37
31
24
40
3
29
6
42
4
22
9
30
25
5
39
15
14
27
44
13
23
32
16
36
21
2
38
43
26
34
11
12
28
33
8
17
7
18
19
10
20

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 5 7 10 11 14 16 rings
6 6 8 9 12 13 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0004EA0300000001

> <PUBCHEM_MMFF94_ENERGY>
50.7929

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 14129049296922454007
11471102 20 17894069611154747768
11615757 297 18186237338049990377
12236239 1 18341895186098216912
13167823 11 18413106169278954535
13675066 3 15338830976002355643
13760787 5 18408323293803416129
14573314 32 16298382431420724295
15242439 84 16588023498276093923
15788980 27 18343585127096464851
17834072 33 18410012156184513578
17844677 252 17603589608253074269
18186145 218 17530962505514179161
18915474 69 18341328984844119999
1986462 14 17346600781389270297
200 152 18335417954656844457
20279233 1 15123511414948694693
20645477 56 14634866440722230227
20645477 70 17603865559849335354
21033648 29 16805313423090869997
21065201 7 16916791747015089075
21267235 1 17775287192637249927
221357 26 17603860087918412997
22289505 5 17313094238021452668
22646028 1 18272086093428807123
23402539 116 18412823560631233829
23402655 69 17894915135337986154
23557571 272 16415209927018034401
23559900 14 16702306771485546752
23596394 208 16371281130537443634
2838139 119 14202835427305431206
29717793 49 18342738490036623124
300161 21 18413100671535972072
3060560 45 17967814951315286642
34797466 226 15141259701416421143
42 15 17560797714884599130
4214541 1 17561082484454543601
474 4 18044938119760522676
4990 188 16774085063383250702
5104073 3 17346313856152218587
522135 26 18114179731327549266
5281201 14 17023183795143763606
542803 24 18334296457291810265
573450 72 17988639675495654323
5924683 9 13613939159541320877
633830 44 17894346666346321449
8272917 22 18261395490327481162
9971528 1 18408881841700442496
9981440 41 17333355204753382409

> <PUBCHEM_SHAPE_MULTIPOLES>
322.28
11.84
1.23
1.12
3.43
0.07
0.04
-1.71
0.88
-0.33
0.18
-0.3
0.05
-1.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
691.794

> <PUBCHEM_SHAPE_VOLUME>
174.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$