5473716
  -OEChem-04262416433D

 16 17  0     1  0  0  0  0  0999 V2000
   -1.5001    2.5122    0.4120 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4909   -1.1031    0.1211 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848    1.0866   -0.3489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266   -1.8349    0.1923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3798   -0.0177   -0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    0.2926    0.3091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896    0.3419   -0.6405 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1470   -1.0385   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439    0.1451    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457    0.9019   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0866   -1.2861    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2178    0.2691   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765   -1.9051    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -2.0043    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330   -0.5004    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8158    1.1982    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5473716

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.38
10 0.53
11 0.6
13 0.4
14 0.06
15 0.4
16 0.4
2 -0.5
3 -0.7
4 -0.66
5 -0.66
6 -0.85
7 0.37
8 0.44
9 0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
9

> <PUBCHEM_CONFORMER_ID>
005385B400000002

> <PUBCHEM_MMFF94_ENERGY>
50.3159

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.691

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17909267228003188689
13024252 1 12829480437561271815
13839132 238 18128544760228506188
16945 1 18410580599416976294
18185500 45 18192717971200497903
193761 8 18050286968792964167
20871998 184 18200879577209814527
21040471 1 18265903444966884436
23402539 116 18201991170939199407
23552423 10 17897727793282050358
23559900 14 17766852633057217438
2748010 2 18121505652422237245
29004967 10 14851602180873058758
369184 2 18131066064918550722
5084963 1 18130791126787015208

> <PUBCHEM_SHAPE_MULTIPOLES>
205.32
3.51
2.13
0.67
2.12
0.55
-0.02
0.61
0.42
-1.38
0.28
-0.02
0.08
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
432.909

> <PUBCHEM_SHAPE_VOLUME>
118.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$