53426546
 OpenBabel05082101323D

 21 21  0  0  1  0  0  0  0  0999 V2000
   -1.4818    1.2544    0.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801   -2.1286    0.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473   -1.5102    0.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697   -0.0968    0.3187 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4451   -0.0411    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   -0.9119    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    1.1746    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727   -0.3129   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   -0.4296   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074    2.4898    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7868    0.5124   -0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003   -0.2871    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -0.1130   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194    0.3728   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481   -1.3409   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507    2.8485   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5698    2.4491    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    3.2379    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731    1.1711   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    1.0870   -1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542   -0.0848   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
53426546

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.36
10 0.14
11 0.06
2 -0.57
3 -0.57
4 0.34
5 0.03
6 0.49
7 -0.06
9 0.49

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 1 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
12

>  <PUBCHEM_CONFORMER_ID>
032F397200000004

>  <PUBCHEM_MMFF94_ENERGY>
17.2867

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410290294309557637
12524768 44 18271817816986895406
12897270 3 18337681900843686700
14128692 85 17988922335688185773
161256 15 17689165929361053331
16945 1 18338518650282294673
17775402 16 18335134276187980684
18185500 45 18408610283460086554
18619055 16 18261107465599146302
193761 8 17906733961649727147
21040471 1 18411421665872573874
23552423 10 18048316935723453013
241688 4 18268424638046035921
2748010 2 18338799992125568644
5084963 1 17985827025777781266
53812654 25 18341598322475451526
66348 1 18339645645511182304

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
3.6
2.05
0.74
0.15
0.52
0.09
-0.55
0.94
-0.46
-0.27
0.03
0.01
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
429.211

>  <PUBCHEM_SHAPE_VOLUME>
123.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
