53422899
 OpenBabel05082101323D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.5196    0.4317    0.9911 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127   -1.3448   -0.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840   -0.1208   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350   -0.4715   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823   -1.2965    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    1.1287    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440    0.2952   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262    1.6945   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631   -0.3165    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274    0.0697   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602   -1.4694    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946   -1.5350    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237   -2.1958   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328   -1.0647   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109    1.0242    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856    2.0360    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447    1.3032    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160    2.4225    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297    1.8723   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222    1.8777   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927    0.0480    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  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 10  1  0  0  0  0
  4  7  2  3  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
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
53422899

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
11 0.15
2 -0.57
21 0.5
3 0.14
4 -0.29
7 -0.12
8 0.14
9 0.71

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
3 1 2 9 anion
3 3 5 6 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>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
032F2B3300000003

>  <PUBCHEM_MMFF94_ENERGY>
16.6893

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18336253617695359112
12932764 1 17275102855390515431
19973954 147 18342741823089766521
20653091 64 17968662747103578080
23552423 10 18333737943918435879
23552449 11 17895748637823542485
29004967 10 18334292076208903506
3248919 1 18335699463998529167
369184 2 17418089919109412643
5084963 1 18411141350674137667

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
4.19
1.5
0.82
0.67
0.27
-0.06
-1.15
-0.68
0.18
0.21
-0.19
0.16
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
325.804

>  <PUBCHEM_SHAPE_VOLUME>
109

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
