12044
 OpenBabel05082101303D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -0.6050   -0.1743   -0.7531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -1.9465   -0.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    0.2709   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654   -0.2340    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663   -0.7666   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212    1.6229   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133    0.3598    1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116    0.4326    1.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028    0.4351   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   -0.0535   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026   -1.2876    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    2.3403   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109    2.0601   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555    1.5800   -1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134    0.9830    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059   -0.6299    1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402    0.8042    1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279    0.4212    2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757   -0.0982    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263    1.4763    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436    0.3932    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987   -0.0546   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006    1.4834   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12044

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
16
14
7
6
12
1
8
10
3
5
11
15
4
13
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.06
4 0.28
5 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 6 7 hydrophobe
3 4 8 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
00002F0C0000000E

>  <PUBCHEM_MMFF94_ENERGY>
22.7909

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13391821489285046638
12897270 3 14692572151704789145
14390081 3 17775283859251959441
18185500 45 18059581256361847545
21040471 1 18269278026720471046
24536 1 18263667120052222617
29004967 10 18187651262515888595
5084963 1 18200889446970502172

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.33
1.37
1.16
1.36
0.23
0.43
-0.75
0.29
-0.53
-0.3
0
-0.2
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
321.146

>  <PUBCHEM_SHAPE_VOLUME>
111.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
