54684641
  -OEChem-04192417343D

 25 26  0     0  0  0  0  0  0999 V2000
   -1.1649   -2.9981   -0.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662   -0.9641    0.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    0.4423    0.2250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    0.5688    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   -0.5853   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    1.6429    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471   -0.7923    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490   -1.8953   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494    1.8263    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817   -1.9849   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105   -0.4414   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388    2.4220   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350    1.9457    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    0.8135   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    2.2561    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290    1.3570    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982    2.7481    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817   -2.9464   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499   -1.3098   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159    1.8102   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1796    2.7559   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617    3.3093   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    2.9238    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0938    0.9023   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010   -3.7899   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 25  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54684641

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.14
11 -0.15
13 -0.15
14 -0.15
17 0.15
18 0.15
19 0.15
2 -0.57
23 0.15
24 0.15
25 0.45
3 -0.48
4 0.12
5 0.03
6 0.3
7 0.62
8 0.05
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03426BE100000001

> <PUBCHEM_MMFF94_ENERGY>
37.6873

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.32

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18051130298348024211
11471102 20 18051125892139112805
12423570 1 14800055267655509047
12696612 119 18194689167852523489
13140716 1 18338796831014061811
13380535 21 18195258920970734264
13380535 76 18340760537548694616
14614273 12 17901089043082837869
15219459 52 18409168800838563844
16945 1 18338798918473454363
193761 8 18339078323312871090
20511035 2 18272641390024884998
20588541 1 17833270818036605657
21501502 16 18339359798210479926
22802520 49 17912950527647786772
2334 1 18123187071889196394
23402539 116 18126551328805407558
23419403 2 14650276937403079882
23463225 33 17975692784207819906
23552423 10 18409728422355873957
23559900 14 18272377426489794038
241688 4 17258219566625384939
2748010 2 18196091264126480374
2897 32 18339922589207854801
5084963 1 18059288773357544649
5255222 1 18125158487842997745
528886 8 18195800769807924211
53812653 166 18126839400482093640
7364860 26 18342738503291134112

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
3.9
3.06
0.69
0.13
0.66
-0.05
-1.22
-0.08
-0.38
-0.35
-0.13
-0.18
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
582.81

> <PUBCHEM_SHAPE_VOLUME>
149.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$