54496095
  -OEChem-05072415583D

 22 22  0     1  0  0  0  0  0999 V2000
   -1.7111    1.7234   -0.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399    1.2291    1.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808    0.4757   -1.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    0.8351    0.9845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771   -1.1026    1.1318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041   -0.9273   -0.9622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027   -0.5074   -0.2557 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0437   -0.5312   -1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837   -0.8784   -0.1808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8294   -1.4334    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966    0.8883    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782    0.2288   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057    0.4025   -1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -1.3358   -1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115   -1.7844   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -1.2915    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -2.4891    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074   -0.2397    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060   -0.2924   -1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099   -0.9088   -0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048    2.6385   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370    1.2019   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54496095

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.27
11 0.66
12 0.66
18 0.36
19 0.36
2 -0.57
20 0.36
21 0.5
22 0.5
3 -0.65
4 -0.57
5 -0.9
6 -0.99
7 0.33
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 1 2 11 anion
3 3 4 12 anion
5 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
033F8B5F00000001

> <PUBCHEM_MMFF94_ENERGY>
19.9759

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.932

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10159433053595694691
12897270 3 17847057804722043455
13024252 1 18041558160380203735
15310529 11 14117248316094325858
15557651 10 17835273076023965317
15775835 57 18337390435472689820
16945 1 18263356044103041383
19837323 101 17346320336835484745
20653085 51 17774738497163157008
21028194 46 18410007715441530598
21040471 1 18187083910395185590
21922407 69 17603308171630161288
22802520 49 16916797227514762492
369184 2 14779539119083254655
5084963 1 18408602539528530966
54338 74 17968937620826272789

> <PUBCHEM_SHAPE_MULTIPOLES>
213.52
3.33
1.49
1.3
1.57
0.17
0.07
0.92
-0.47
-0.65
0.19
-0.03
0.04
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
440.715

> <PUBCHEM_SHAPE_VOLUME>
123.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$