526853
 OpenBabel05082101313D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.9512    1.4429   -0.3649 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -1.1038   -0.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913   -1.1892    0.1069 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279   -1.3099   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319   -0.0649    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -0.0160   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333    1.1965   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7661   -0.0826   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081    1.1270    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734   -1.4739   -1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -2.1903    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    0.0534    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130   -0.1515    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1534   -2.0360    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636    2.0855   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716    1.6113    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750    0.8029    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863    1.8301   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
526853

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
4
3
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.33
14 0.4
15 0.15
2 -0.57
3 -0.87
4 0.37
5 0.23
6 0.11
7 -0.05
8 0.49
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 cation
1 3 donor
6 1 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00080A0500000006

>  <PUBCHEM_MMFF94_ENERGY>
17.6231

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18337940255763568738
12932764 1 17458060434932703835
14325111 11 18410575136319016860
14390081 3 18202843270538065233
16945 1 18337107839493443868
18185500 45 18411418384311785831
20653091 64 18187364367464569400
21040471 1 18265899249095124460
23552423 10 18335422365429995310
29004967 10 18041284279016299432
5084963 1 18115016519383868220

>  <PUBCHEM_SHAPE_MULTIPOLES>
178.21
3.82
1.62
0.7
0.89
0.08
-0.02
0.18
-0.36
-0.36
0.11
-0.03
0.07
-0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
341.482

>  <PUBCHEM_SHAPE_VOLUME>
109.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
