7909
 OpenBabel05082101303D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.9884   -0.9611    0.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268   -0.1448    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706   -0.5869   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557    1.3765    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602   -0.6251   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -0.2072   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200    1.1486   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -0.5952    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805   -1.6793   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -0.1873   -1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507    1.6852    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    1.8879   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    1.7320    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913   -0.3480    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478   -0.1881   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675   -1.7152   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698    1.6156   -1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115    1.0307   -0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    1.7944    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7909

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
3 0.06
6 0.45
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
3 2 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>
3

>  <PUBCHEM_CONFORMER_ID>
00001EE500000004

>  <PUBCHEM_MMFF94_ENERGY>
7.6434

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 18334285491923805621
20096714 4 18201150061391315272
21040471 1 17971182643234247389
24536 1 18041544944797404620
29004967 10 18272654524050752410
5084963 1 17774994726053199799
5460574 1 9151173151525813174

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
3.2
1.3
0.79
0.46
0.41
-0.01
-0.24
-0.06
-0.06
0.08
-0.09
-0.02
0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
246.593

>  <PUBCHEM_SHAPE_VOLUME>
90.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
