7768
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.5565   -0.1094   -0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114    1.1890    0.1583 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639   -0.6560   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536    0.7465   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591   -1.4009    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979    1.5052    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824   -1.2526   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3243   -0.0217   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -0.5958    0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046   -1.2392   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999    1.2965   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    0.6931   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554   -1.0614    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240   -2.4627    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340    1.3558    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889    2.5779    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301   -2.1169   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2392   -1.2768   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466    1.9666    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  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
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  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 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7768

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
19 0.37
2 -0.73
6 0.3
7 0.06
8 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 donor
7 2 3 4 5 6 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>
00001E5800000003

>  <PUBCHEM_MMFF94_ENERGY>
12.7975

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18343024350328053462
18185500 45 18338232652815758562
20096714 4 18410293657020867734
21040471 1 18192992849001881804
23552423 10 18118412734877428614
29004967 10 18040159504317087281
5084963 1 17967816041556147134

>  <PUBCHEM_SHAPE_MULTIPOLES>
153.79
2.55
1.64
0.71
0.83
0.06
0
-0.04
0.23
-0.36
-0.17
-0.12
-0.02
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
296.721

>  <PUBCHEM_SHAPE_VOLUME>
91.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
