11160
 OpenBabel05082101303D

 20 19  0  0  0  0  0  0  0  0999 V2000
    1.9321    0.6127   -0.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127   -1.1761    0.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900    0.4731   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704    1.0601   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -0.5916   -1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722   -0.1323    1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104    0.0152    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602   -0.2612    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990    1.2909   -0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577    1.8098    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097    1.5503   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671   -1.5324   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480   -0.8345   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -0.2213   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063   -1.0439    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8597    0.5896    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -0.3964    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   -1.0178   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.7326    1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    0.3375   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 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
M  END
>  <PUBCHEM_COMPOUND_CID>
11160

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.06
7 0.66
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
00002B9800000003

>  <PUBCHEM_MMFF94_ENERGY>
10.3429

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17168140178249948500
12932764 1 18202282481396103888
23235685 24 17894628128269467857
24536 1 17749669597558302373
29004967 10 18187374220029979481
5084963 1 18130215042929208076
5460574 1 10087639299635974420

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.85
1.02
0.99
2.42
0.19
-0.07
0.15
-0.32
-0.7
-0.05
-0.16
-0.1
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
279.217

>  <PUBCHEM_SHAPE_VOLUME>
98.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
