87198
 OpenBabel05082101313D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.4422   -1.3555   -0.2033 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    0.9189    0.3300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   -1.0113    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940   -0.4469   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -0.3605    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4925    1.0428   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    0.0521   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606    1.1605    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515   -2.0972    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692   -0.8484    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -0.6295   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326   -0.9699   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063    1.2968    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    1.6455   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563    1.3484   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642    0.0039   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    2.1770    0.0486 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  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
87198

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
7
9
5
10
6
8
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.08
16 0.15
17 0.15
2 -0.57
3 0.18
5 0.2
7 -0.11
8 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 6 hydrophobe
5 1 2 5 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
0001549E00000007

>  <PUBCHEM_MMFF94_ENERGY>
4.3506

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18340762762405168071
14390081 3 18410289241878850953
19973954 147 18335706091117353069
21040471 1 18266458900487197754
23402655 69 18341601574224754453
23552423 10 18335141968479688790
24536 1 18114737256457668319
29004967 10 18342462555747202074
5084963 1 18129386079786415771

>  <PUBCHEM_SHAPE_MULTIPOLES>
163.5
3.65
1.44
0.71
1.09
0.02
-0.01
-0.49
-0.56
-0.16
0.02
0.05
0.06
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
311.417

>  <PUBCHEM_SHAPE_VOLUME>
102.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
