18818
 OpenBabel05082101303D

 26 27  0  0  1  0  0  0  0  0999 V2000
   -0.4487   -0.1758    0.1724 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6105    0.8814    0.0299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1403    0.7383    1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.5248    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7522    0.0230   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8915    0.1823   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109   -1.2995    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -1.0000   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    1.4464   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578    0.7286   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    1.7476   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764    0.3144    2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712    1.5638    1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593   -1.9660   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -2.2211    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -0.1202   -1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   -1.9187   -0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -1.5536    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807   -0.9346    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7645   -0.8257   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970   -2.0240   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497    1.6243    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948    1.5731   -0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134    2.2359   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    1.7950   -0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478    0.1209   -0.6414 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  5  1  6  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  6  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  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 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 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>
18818

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
3
6
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.19
10 -0.3
11 0.1
12 0.1
13 0.1
2 -0.06
25 0.15
26 0.15
3 -0.2
4 0.09
5 0.09
6 -0.18
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0000498200000004

>  <PUBCHEM_MMFF94_ENERGY>
28.2003

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18411978100408145205
12138202 97 17023188296037653978
12423570 1 13370461543195824898
12897270 3 18336261323014426717
12932764 1 17846207882360301479
14128692 85 18058448871022720079
14325111 11 18408040710582685892
15310529 11 18409164411424068519
16945 1 18338510966591076790
17844478 74 18262530294033493491
20653085 51 18114476594992928436
21040471 1 18410567414110042106
21293036 1 18270406108618438588
21501502 16 18335978671422469987
23402655 69 18269539565097680845
23552423 10 18264205811861875595
241688 4 16396061635736026347
2748010 2 18411419466691192758
29004967 10 18411136935126023619
369184 2 15285637741680280500
5084963 1 18342460390883159761
528886 8 18335696118066141661
68250623 7 17967806098696431043

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.9
1.52
0.87
0.06
0.22
-0.2
-0.38
0.92
-0.22
0.01
-0.02
-0.17
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
423.134

>  <PUBCHEM_SHAPE_VOLUME>
120.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
