54678416
  -OEChem-04262401513D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.7122    2.5467   -0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183   -1.7986    0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409   -1.6151   -0.0201 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328    0.5624   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264   -0.8366   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234    0.4067    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    1.1683   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132   -1.0890    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266    1.2989    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668   -1.4844   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378    0.9209    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    0.6547    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387   -0.7347    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381   -2.6261   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115    2.3859    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -2.5695   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595    0.6212   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3154    2.0070    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7791    0.5055    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814    1.2429    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041   -1.2317    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212    2.8775   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54678416

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.15
11 0.14
12 -0.15
13 -0.15
14 0.37
15 0.15
16 0.15
2 -0.57
20 0.15
21 0.15
22 0.45
3 -0.55
4 0.03
5 0.12
6 -0.12
7 0.05
8 0.62
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
15

> <PUBCHEM_CONFORMER_ID>
0342539000000001

> <PUBCHEM_MMFF94_ENERGY>
33.7404

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.396

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411414020746702696
10967382 1 18338517430500883589
11132069 177 18413102853563916392
12032990 46 18338242660031802291
12382932 28 18412544322889269088
12524768 44 18340492170627711047
12897270 3 18411136931042033300
12932764 1 17530958051670003166
13140716 1 18410855464438999283
13380535 21 18339655472296187230
13380535 76 18340484457003681871
13897977 150 18412258449934787725
14325111 11 18410855486082698824
15775835 57 18410018719116178912
16945 1 18266458715582057902
17844478 74 18040446468589108225
193761 8 17185595715630666597
19973954 147 18411139108680136102
20201158 50 18341330002825280566
20588541 1 18341334383686491789
20871998 184 18201721768846538919
21501502 16 18410856585430718342
2334 1 18338799038685000879
23402539 116 18270385088916759725
23402655 69 18269541776968785045
23463225 33 18408887347236267932
23552423 10 18260831531135463646
23559900 14 18342739586303036974
241688 4 18410011061068171193
2748010 2 18411699932334628143
3312278 4 18410295826021420352
5084963 1 18058444305525251416
528886 8 18411695474147999451
53812653 166 18343016718102661872
6333449 129 18412541020064608519
8809292 202 18334582317261760490

> <PUBCHEM_SHAPE_MULTIPOLES>
250.81
4.73
2.1
0.6
0.17
0.22
0
-0.25
0.06
-0.57
-0.01
0.03
0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
545.97

> <PUBCHEM_SHAPE_VOLUME>
136.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$