14020
  -OEChem-04192403433D

 29 28  0     0  0  0  0  0  0999 V2000
   -0.0018   -0.0053    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840   -0.8933    0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867   -0.8866   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788    0.8820    0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    0.8766   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571   -1.8416    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663   -1.8288   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372    1.8468    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377    1.8501   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2392   -1.4890    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -0.2514    1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -0.2403   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459   -1.4860   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    1.4663    1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668    0.2402    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823    0.2317   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454    1.4553   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118   -2.4114    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914   -1.3025   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388   -2.5633   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949   -1.2855    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -2.5562    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269   -2.3922   -1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    2.4104    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672    1.3208   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064    2.5731   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5582    1.3320    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    2.5856    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    2.4029   -1.0032 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  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  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 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14020

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000036C400000001

> <PUBCHEM_MMFF94_ENERGY>
15.6979

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.416

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17689439703545759427
12423570 1 12711954610378467637
137420 1 10820226176135182469
161256 15 18339095881102305807
16945 1 18410855460128161798
21040471 1 17971754363516005885
21501502 16 18410575088963327457
29004967 10 17829610913252975307
3250762 1 18410575080368111616
4369600 1 17619052946153683173
54338 74 17690005531443565618
5943 1 8926184446282995178
68250623 7 18338783576734163495

> <PUBCHEM_SHAPE_MULTIPOLES>
185.22
2.48
2.47
1.03
0.01
0.02
0
-0.03
-0.01
-0.01
0.01
0
0
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
329.772

> <PUBCHEM_SHAPE_VOLUME>
123.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$