31276
 OpenBabel05082101303D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -0.6643   -0.0638   -0.6963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    0.9663    0.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077   -0.1726    0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471    1.0273    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363    1.1105   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -1.4754    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050   -0.0956   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601    0.0019   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915   -1.2987   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694   -0.1705    1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292    1.9538    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368    0.9645    1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    2.0177   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113    1.1690   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -2.3055    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -1.7224   -0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638   -1.4919    1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192   -0.1901   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407   -0.9035   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502    0.8537   -0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210   -2.0999    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560   -1.5190   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648   -1.2221    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  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 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
  8  9  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>
31276

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
11
10
9
8
4
6
2
3

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

>  <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>
00007A2C00000007

>  <PUBCHEM_MMFF94_ENERGY>
13.1136

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339347652090225424
12897270 3 17748827401890140646
12932764 1 18333729100422595745
14128692 85 18336834185710182140
20651381 17 9871458786412285260
23552423 10 18335138747454534045
29004967 10 17676773089017537024
5084963 1 18340486771885383901

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
4.13
1.41
0.86
0.38
0.22
-0.01
0.83
-0.22
0.21
0.1
-0.17
-0.07
-0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
318.455

>  <PUBCHEM_SHAPE_VOLUME>
110.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
