7871
  -OEChem-05112418313D

 18 17  0     1  0  0  0  0  0999 V2000
    1.1838    0.0676    0.0739 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.0452   -1.4941    0.1906 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911    0.6007    0.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598    0.5542    1.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    0.1633   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272   -1.3507   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6649    0.8557    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150    0.6033   -1.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068    0.4562   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263   -1.6914   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289   -1.8422   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258   -1.7064    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578    0.5646   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    1.9435    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207    0.6155    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    0.3370   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    0.1253   -2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3024    1.6879   -1.6891 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  2  0  0  0  0
  1  8  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7871

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
3
10
7
8
1
6
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 1.3
2 -0.33
3 -0.55
4 -0.7
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
3 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001EBF00000002

> <PUBCHEM_MMFF94_ENERGY>
7.2383

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17561094621673438757
14390081 3 17989200447726778209
18185500 45 18334856134195380431
21040471 1 18411986832092364879
23211744 41 17416112009180748018
23235687 12 17530683229645106903
23552423 10 18260270728692408331
24536 1 17894353297522696635
29004967 10 16298375830124536088
5084963 1 18116442431678567425

> <PUBCHEM_SHAPE_MULTIPOLES>
149.47
3.28
1.26
1.09
0.89
0.49
-0.27
-0.7
0.34
0.28
-0.08
-0.7
-0.26
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
257.183

> <PUBCHEM_SHAPE_VOLUME>
101.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$