6988
 OpenBabel05082101303D

 27 27  0  0  1  0  0  0  0  0999 V2000
    0.4416   -2.1572   -0.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    0.2205    0.1008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5259    1.5535   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -0.9770   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    1.4067   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946    0.2245   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349   -1.0749   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929   -0.0386    1.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278    0.2649    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065    1.5443    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155   -0.9667    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871    0.3178   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177    2.1443    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620    2.1554   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -0.8930   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959   -1.9088   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661    2.3596   -0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001    1.2668   -1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174    0.7743    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -0.9677    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899   -0.1174    2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    2.0141    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799    1.3434    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    2.2633   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553   -1.6064   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116   -0.6917    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   -1.5280    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  6  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6988

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
3
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.14
11 0.14
4 0.06
5 0.14
6 -0.12
7 0.49
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 9 10 11 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
00001B4C00000006

>  <PUBCHEM_MMFF94_ENERGY>
25.5268

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17895201029593581361
13024252 1 15719930515046186941
13839132 238 16987464012368573337
15775835 57 18343586277905243624
16945 1 18269556044053342559
18185500 45 17832979825433368854
19837323 101 15267064731197493915
20653085 51 14189584064940937496
21040471 1 18340485659647038532
21922407 69 17059210328936436759
23419403 2 12771179567932601957
23552423 10 18260821627109664798
241688 4 16539321416497192217
2748010 2 18335975385677738292
29004967 10 17386001818771810624
369184 2 18411408531778264525
5084963 1 18059842961556641374
528862 383 17027424813255584981

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.62
1.85
1.05
0.94
0.15
-0.32
-0.46
-1.23
0.4
0.31
-0.5
0.03
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
439.842

>  <PUBCHEM_SHAPE_VOLUME>
130.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
