85522
 OpenBabel05082101303D

 15 14  0  0  0  0  0  0  0  0999 V2000
    2.1923   -0.3200    0.2340 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426    0.6427   -0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118   -1.3475    0.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7966   -0.8824   -0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186   -0.6010   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711    1.4365    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    1.0717    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207   -0.4257   -1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745   -1.9639   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    1.9826    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426    1.6076    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344    1.8355   -0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112    1.1231    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9921    0.3946   -0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4067    2.0714   -0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  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
M  END
>  <PUBCHEM_COMPOUND_CID>
85522

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
10
12
9
6
3
13
15
8
7
11
2
5
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
2 -0.43
3 -0.57
4 0.29
5 0.66
6 0.23
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
00014E120000000A

>  <PUBCHEM_MMFF94_ENERGY>
12.3329

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18342170055594587332
21040471 1 18189061905943472247
24536 1 18190161559574148716

>  <PUBCHEM_SHAPE_MULTIPOLES>
136.17
3.01
1.52
0.79
0.05
0.24
0.01
0.96
-0.3
-0.05
-0.13
-0.03
-0.13
0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
232.793

>  <PUBCHEM_SHAPE_VOLUME>
93

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
