79828
 OpenBabel05082101303D

 12 11  0  0  0  0  0  0  0  0999 V2000
   -2.1581   -0.0073   -0.8026 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466   -0.7138   -0.3195 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    1.4991   -0.1179 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077    0.5598    0.9899 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039   -1.2335    0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491   -0.1042   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945   -0.7858    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008   -1.8383    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435   -1.9290    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573   -0.1864    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1962    0.9344   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650   -0.7112   -0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  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
M  END
>  <PUBCHEM_COMPOUND_CID>
79828

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.23
5 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>
000137D40000001B

>  <PUBCHEM_MMFF94_ENERGY>
-5.6977

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.255

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18408040706335158932
14390081 3 13984660330403613940
16714656 1 18334857182362585877
17834069 15 9943537301394265060
20651381 17 12468633966930476312
20711978 78 17835514208836925991
29004967 10 17704070690027969474
528716 315 18334868220380999172

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.88
4.12
1.43
1.02
2.39
0.22
0.1
-0.96
-0.83
-0.66
0.12
-0.18
0.02
0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
193.856

>  <PUBCHEM_SHAPE_VOLUME>
109.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
