7871
 OpenBabel05082101303D

 18 17  0  0  1  0  0  0  0  0999 V2000
    1.1605   -0.0219    0.0468 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.1230   -0.9499    0.8740 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026   -0.6507    0.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952    1.3990    0.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -0.0943   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -0.8607    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5380    1.3831    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880   -0.2047   -1.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494   -0.2104   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844   -0.4773   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788   -1.9238   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127   -0.7982    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262    1.7811   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149    1.9741   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615    1.5583    1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    0.0616   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132   -1.2402   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    0.4442   -2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  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>
00001EBF00000003

>  <PUBCHEM_MMFF94_ENERGY>
8.309

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
20711978 78 15338571431065394085
21040471 1 17907021681656735093
23235687 12 17846776347167859903
23552423 10 17675924283294668211
23552449 11 18271804674328830315
24536 1 17489592233757622585
29004967 10 16988848262979302347
5084963 1 17530679892439777995

>  <PUBCHEM_SHAPE_MULTIPOLES>
149.47
3.25
1.28
1.1
1.13
0.49
0.38
-0.66
-0.18
0.2
-0.11
-0.75
-0.22
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
256.556

>  <PUBCHEM_SHAPE_VOLUME>
101.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
