8077
 OpenBabel05082101303D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -0.8236   -0.6157   -0.3257 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    0.6158   -0.3257 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    0.5341    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427   -0.5341    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4778   -0.1833    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779    0.1832    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215    0.9711    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973    1.3400   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216   -0.9712    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973   -1.3400   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470   -0.6148   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711   -0.9839    0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2679    0.5221    0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469    0.6150   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713    0.9836    0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679   -0.5223    0.4711 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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8077

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
24
14
12
17
22
13
23
11
18
2
21
19
1
6
16
9
10
20
5
4
7
15
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.23
3 0.23
4 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 hydrophobe
1 6 hydrophobe
4 1 2 3 4 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
00001F8D0000000E

>  <PUBCHEM_MMFF94_ENERGY>
1.4927

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15195567905016432251
12932764 1 15769765819392727463
14325111 11 18343021064609376751
14390081 3 12103845644325117219
18342897 14 18131638876396614785
29004967 10 17167863045664437612
5460574 1 9223229645804011564

>  <PUBCHEM_SHAPE_MULTIPOLES>
131.18
6.13
0.89
0.7
0
0
-0.03
0
0.94
0
-0.04
0
0
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
198.254

>  <PUBCHEM_SHAPE_VOLUME>
97.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
