443160
 OpenBabel05082101313D

 26 26  0  0  1  0  0  0  0  0999 V2000
   -0.9239    0.3668    0.8212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9377    0.3464   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787    1.5338    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478   -0.9793    0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338    0.0839   -1.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -0.7040   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    1.1556   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -0.1168   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -1.1845    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0965   -0.5019   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4657    0.5393    1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340    1.3239   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297    1.9291    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    2.3655    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986   -1.8094    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457   -0.8935   -1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774    0.0913   -2.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125    0.8633   -1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6346   -1.7282   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162   -0.6071   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653   -0.5745    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784    1.9628   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   -2.1699    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    0.3680   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229   -1.1944   -1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574   -0.9884   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  2  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
443160

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
3
4
1
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.14
10 0.14
15 0.15
22 0.15
23 0.15
3 0.14
4 -0.29
7 -0.29
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 2 5 6 hydrophobe
6 1 3 4 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0006C31800000003

>  <PUBCHEM_MMFF94_ENERGY>
18.7925

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13143000255419707065
12897270 3 17822004320176787863
13024252 1 18115327591185878968
137420 1 11913263531449206057
13839132 238 15141515823174478734
14128692 85 17703503393377747015
15310529 11 17917713542978068949
16945 1 18040719185863621955
18185500 45 18195520394216175811
20653085 51 16226620559013778846
21040471 1 17749382689337062770
21293036 1 18261118490969982222
2748010 2 17974861862543824026
29004967 10 18202277022060050219
5084963 1 17458057153561787530
528886 8 18340765949054532979
68250623 7 17696493792044644659

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.72
1.32
1.17
0.18
0.22
-0.32
-0.89
-1.04
0.21
0.29
-0.25
-0.02
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
409.054

>  <PUBCHEM_SHAPE_VOLUME>
121.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
