19802217
 OpenBabel05082101323D

 20 19  0  0  1  0  0  0  0  0999 V2000
    0.2860    2.2695    0.5713 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366   -0.1105   -1.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690   -0.0413    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559    0.4592    0.6686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8249    0.2413   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274   -1.5348    0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   -0.2298   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -1.0537    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621    0.4900    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693    0.2001    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789   -0.3565   -1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8850   -0.0159   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268    1.2971   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141   -2.1530   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5704   -1.8454    0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384   -1.7525    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -1.8376    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317   -0.4083    1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073   -1.5237   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    2.3776   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 20  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  1  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
  7  8  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19802217

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
3
17
14
16
21
8
9
12
20
4
19
10
18
2
15
13
7
5
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
2 -0.57
20 0.18
4 0.29
7 0.45
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <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>
1

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
012E286900000003

>  <PUBCHEM_MMFF94_ENERGY>
12.5804

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 13783710716278542600
18185500 45 18188219718781186730
20653085 51 16371862720537880396
20711978 78 17843135950136250131
21040471 1 17260769347107273272
23211744 25 17686373118270797740
23552449 11 18126574650292903211
24536 1 17774734159119626427
29004967 10 18202289116677555626
5084963 1 17385718067783965603
54338 74 18193546779708825496
5943 1 16318623049087435961

>  <PUBCHEM_SHAPE_MULTIPOLES>
162.62
2.44
1.87
1.16
0.01
1.05
-0.34
-1.04
-0.14
0.27
0.6
-0.09
-0.04
0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
287.325

>  <PUBCHEM_SHAPE_VOLUME>
108.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
