16592
 OpenBabel05082101303D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.6323   -0.6748    0.2989 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282    0.7341    0.2515 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981   -0.5131    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409    0.3493    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424    0.3331   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210   -0.2287   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393   -1.2714   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016   -1.0415    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424    0.8652   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080    1.1001    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939    0.8523   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2357   -0.2993   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567    1.0825    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2964   -0.6173   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605   -1.0533    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980    0.4201   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  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  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>
16592

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
15
32
11
16
14
9
30
5
31
26
10
22
18
6
12
8
20
29
25
2
27
7
24
17
28
19
21
4
3
23

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.23
4 0.23
6 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>
000040D00000000F

>  <PUBCHEM_MMFF94_ENERGY>
2.15

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 12251900395268750887
12932764 1 16081357600751640720
14325111 11 18410292553272132530
14390081 3 18408879646592209729
20651381 32 18059857272508958496
5460574 1 11383835978066646835

>  <PUBCHEM_SHAPE_MULTIPOLES>
131.18
6.06
0.92
0.7
0.08
0
0.01
0.38
-0.94
0.14
0.05
0.13
-0.01
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
198.559

>  <PUBCHEM_SHAPE_VOLUME>
96.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
