641354
 OpenBabel05082101313D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -1.3858   -1.2447   -0.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    1.0778   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804    1.4227    0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938   -0.3766    0.1325 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5514    0.6577    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870   -0.6200   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296   -0.5613    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    1.1856   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688   -1.2691    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248    0.4776   -0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163   -0.7497   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    1.2906   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404    1.7475    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806    1.2486    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824    2.4991    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445   -0.6206    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5559   -0.4181   -1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9884   -1.6694   -0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4984    0.0088   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1885   -0.9685    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659    2.1394   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724   -1.0508   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981   -2.2228    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846    0.8817   -1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038   -1.3004   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  1  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
641354

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
3
7
4
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.15
11 -0.15
20 0.15
21 0.15
22 0.4
23 0.15
24 0.15
25 0.15
3 0.14
4 0.28
5 -0.14
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 5 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0009C94A00000006

>  <PUBCHEM_MMFF94_ENERGY>
25.3978

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18270397170749498798
12897270 3 17967817179843864757
12932764 1 18338244768834455472
14128692 85 18411420583540873744
15775835 57 18114754741148373733
16945 1 18261682553051005320
23402655 69 18113898217617226381
23552423 10 18261392200419104891
2748010 2 17614858734511479912
29004967 10 14908180807355095560
63268167 104 18040439867124121428
8030462 33 18334580135254538345
94968 8 18196649812229131207

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.9
1.48
0.99
2.59
0.11
-0.04
-1.37
1.48
-0.05
-0.09
-0.21
0.04
-0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
444.459

>  <PUBCHEM_SHAPE_VOLUME>
129.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
