549519
 OpenBabel05082101313D

 18 17  0  0  1  0  0  0  0  0999 V2000
    2.4138   -0.5765   -0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -1.6100    0.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612    0.7804    0.4938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9383    0.7434    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    1.7520   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -0.5919    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    0.2940   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632   -0.7913   -0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092    1.0997    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715    1.7419    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934    0.0817    1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951    1.9499   -0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308    2.7153   -0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865    1.3588   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    0.9121   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1642   -1.0496   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181   -1.4373    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470   -1.4653   -0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  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  9  1  1  0  0  0
  4  7  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  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
549519

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
11
13
14
9
6
3
12
8
5
7
10
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
15 0.15
16 0.15
17 0.15
18 0.5
2 -0.57
3 0.06
4 0.14
6 0.66
7 -0.29
8 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 5 hydrophobe
1 8 hydrophobe
3 1 2 6 anion

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0008628F0000000B

>  <PUBCHEM_MMFF94_ENERGY>
9.2827

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18260542364046301935
14128692 85 18271807955546688031
18185500 45 18341333271369135363
20653085 51 12252766733290981566
21040471 1 17907009926162324041
23552423 10 18409727387389886559
29004967 10 18261118417596887657
5084963 1 18412260679122768329

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.88
1.57
0.81
1.05
0.08
-0.06
-0.76
0.46
-0.48
0.17
0.07
0.21
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
284.842

>  <PUBCHEM_SHAPE_VOLUME>
95.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
