5521
  -OEChem-05112419173D

 22 22  0     1  0  0  0  0  0999 V2000
    1.7393    0.1050   -0.1135 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.1502   -1.3540   -0.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327    1.2067   -0.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311   -0.0221   -0.3183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929   -1.2355   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    0.0978   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612   -1.1762    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138    1.2335    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    1.2277    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938   -0.0829    1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291   -1.5863   -1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772   -1.9706    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678   -2.0946   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359   -1.1311    1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396    1.4707    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787    2.0357   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012    2.1801    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8166   -0.0229   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -0.9435    2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737   -0.2325    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235    0.8136    2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870   -1.6398   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5521

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 1.12
17 0.15
18 0.36
2 -0.77
22 0.5
3 -0.7
4 -0.9
5 0.14
6 -0.29
7 0.27
8 0.41
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 cation
1 4 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000159100000001

> <PUBCHEM_MMFF94_ENERGY>
-4.9367

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18270674376438734825
12716758 59 18270115708636318299
12897270 3 18339934821485717140
12932741 1 17131834304205702928
12932764 1 17275386520948279119
14325111 11 18411141307645538349
15775835 57 17530683195179931964
16945 1 18201152269115210273
19973954 147 18411707560175563740
20645464 45 17561070445328812546
21040471 1 18340767031439103825
23552423 10 18334861584403624319
2748010 2 18341335500546845991
29004967 10 16056880208432671702
3248919 1 18410568483430259293
369184 2 17095517405233785113
5084963 1 18199470969554290592

> <PUBCHEM_SHAPE_MULTIPOLES>
192.93
4.11
1.49
0.98
0
0.04
0.32
-0.13
0.05
0.3
-0.15
-0.76
0.03
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
362.249

> <PUBCHEM_SHAPE_VOLUME>
120.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$