162891376
  -OEChem-12282220213D

 24 25  0     1  0  0  0  0  0999 V2000
    0.4987    0.3601   -0.2421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7260    0.7541    0.6076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1040    1.7423   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    0.1758    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257   -0.7239   -1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326   -0.1320    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168   -1.0133   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249   -1.0295    1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471    0.0163   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940   -0.1498    0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021    0.8998    1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422    2.0135   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4382    2.5762    0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561    1.0641    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -1.2283   -1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950   -1.7647   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492   -0.9238    2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889   -1.1151    1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -1.9700    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223   -0.0050   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9537    0.8515   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539   -0.9088   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184    0.5352    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8276   -0.8429    0.2053 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  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
162891376

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.05
10 -0.3
11 0.1
12 0.1
13 0.1
15 0.15
16 0.15
2 -0.06
23 0.15
24 0.15
3 -0.2
4 0.09
5 -0.19
6 -0.04
7 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
09B5867000000001

> <PUBCHEM_MMFF94_ENERGY>
29.1054

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18130780178910161474
12423570 1 18272944820579039781
12897270 3 14129052608326271674
13024252 1 17167863036874055980
14993402 34 18271810150464958445
15310529 11 17530958077276302790
16945 1 18060131025007850877
18185500 45 18339350993569519804
20645464 45 16701719602253709058
20645477 70 17023172804628765771
20653091 64 17979063105068784711
21028194 46 10519985971685438665
21040471 1 17489317416233317983
21922407 69 17604718746438494840
23235685 24 17917717898116949319
23402539 116 14045743682464482681
23402655 69 11892430544369199395
23552423 10 18196085766663137804
24536 1 16629372870901194432
2748010 2 17770234764397159717
29004967 10 17313098670116393700
369184 2 17967525744721852624
5084963 1 15626225710273787355

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.7
1.26
1.15
0.05
0.33
-0.08
-0.58
-0.58
0.01
0.07
-0.23
-0.31
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.216

> <PUBCHEM_SHAPE_VOLUME>
119.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$