11039
 OpenBabel05082101303D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -0.9000   -0.7645   -0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253    1.5410    0.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    0.3302    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313   -0.4502    1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633   -0.3509   -1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250    0.4744    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310   -0.7800   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    1.3404    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241   -0.4695    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796   -1.4875    1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422    0.0106    2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573   -0.3729   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004    0.1873   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026   -1.3827   -1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070   -0.2673   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232   -0.3148    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592   -1.8224   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  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  8  1  0  0  0  0
  4  9  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
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11039

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.06
6 0.66
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 3 4 5 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>
00002B1F00000003

>  <PUBCHEM_MMFF94_ENERGY>
8.2227

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 12621680604371247024
16714656 1 18340506494454263615
18185500 45 17822002108073484138
20711978 78 15984829198653442468
21040471 1 17906734700336817617
23552333 60 17458621233059946345
23552449 11 18125426755905763587
24536 1 17917425380842851456
29004967 10 18059298780599799555
5943 1 14021719146637811880

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.69
1.11
1.08
0.98
0.31
0.08
-0.77
0.13
0.38
-0.1
-0.77
-0.19
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
239.811

>  <PUBCHEM_SHAPE_VOLUME>
86.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
