17008
 OpenBabel05082101303D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -1.6772    0.0397   -0.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717   -0.4502    1.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404    0.5346   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804   -0.5405   -1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423   -1.3882   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -0.0604    0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535    1.5656    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588   -0.5572    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7700    0.8567   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226    1.0413   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276   -0.0668   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112   -1.2104   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826   -1.9113    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306   -2.1653   -0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209   -0.8540    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342   -0.4736    1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    0.7128    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915    1.8526   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    1.2946    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129    2.4865    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301    1.3042   -1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135    1.6589    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173    0.2442    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  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  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  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
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 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>
17008

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
5
4
7
6
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
5 0.06
8 0.66
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 3 6 7 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>
0000427000000005

>  <PUBCHEM_MMFF94_ENERGY>
15.6732

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 14189571961749503224
18511873 20 17749941168419407072
207724 885 16153705384402648548
21040471 1 18341897432519145646
21922407 69 16810114062455698494
23235685 24 17773615968710663696
24536 1 17487358137904567958
29004967 10 18342187656328361770
5084963 1 17987523778309246094

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.43
1.33
1.11
0.7
0.14
-0.2
0.89
-0.14
-0.11
0.1
-0.01
-0.15
0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
319.358

>  <PUBCHEM_SHAPE_VOLUME>
110.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
