8128
 OpenBabel05082101303D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.7666    1.2940   -0.5261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931    1.2647    0.5507 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -0.8283    0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -0.7820   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191   -0.8327    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019   -0.8178   -0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474    0.3559    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546    0.3461   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654   -1.7294    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0560    0.0337    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544    0.1237   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982   -1.6398   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864   -0.8615    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862   -1.7383    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664   -0.8277   -1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -1.7419   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  3  0  0  0  0
  2  8  3  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
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8128

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
2 -0.56
5 0.2
6 0.2
7 0.36
8 0.36

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
4 3 4 5 6 hydrophobe

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00001FC000000004

>  <PUBCHEM_MMFF94_ENERGY>
1.8917

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18410859862475168297
10857977 72 14706930631223451767
12932741 1 15647600160472998359
12932764 1 17095517357752099419
14390081 3 18342451586258212280
15775835 57 18410859862470114400
20653085 51 18270696345212316872
20711983 171 18130790048966612269
21040471 1 17703496710614693983
23552423 10 18271519789069582743
29004967 10 15574712452393802671
3248919 1 18338783572444815247

>  <PUBCHEM_SHAPE_MULTIPOLES>
154.67
4.52
1.31
0.92
0.06
0.24
0
2.03
-0.04
-0.03
-0.01
0.02
-0.1
-0.76

>  <PUBCHEM_SHAPE_SELFOVERLAP>
281.971

>  <PUBCHEM_SHAPE_VOLUME>
94.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
