86733
 OpenBabel05082101313D

 26 26  0  0  1  0  0  0  0  0999 V2000
    0.4481    0.4769    0.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324   -1.4082   -0.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.7733    0.1346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9625   -0.5519   -0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526    0.1205   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638    0.5883    0.5468 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3159   -0.8346    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123   -0.6689    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510    1.5452    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    1.5059   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026   -1.4270    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351    0.0557   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2110   -1.5172   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507    0.1747   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172    1.0108    1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497   -0.9197   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156   -1.3839    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181   -0.6590    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725   -1.7109    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8902   -0.2375    0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607    1.5914    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843    2.1216    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682    2.0664   -0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    1.6178   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853    1.1292   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100    2.4964   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  1  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  1  0  0  0
  7 16  1  0  0  0  0
  7 17  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
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86733

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
1
4
6
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
3 0.56
6 0.28
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 5 8 9 hydrophobe
5 1 2 3 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
000152CD00000001

>  <PUBCHEM_MMFF94_ENERGY>
21.1952

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.339

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17531528780051849131
12716758 59 11455896836627937887
12897270 3 18411416249876758509
12932741 1 17749381551413510847
12932764 1 17775280590523228273
15310529 11 18411701001876430245
15775835 57 17988641938632299753
16945 1 18343295993955688558
17844478 74 18409739473401445011
19973954 147 18336265652336368013
20653091 64 18187641375828253626
21028194 46 18334856177240200208
21040471 1 18199456830849071234
23552423 10 18410008797625791079
29004967 10 18339358574165925730
3248919 1 18334847312459076969
369184 2 16732971042576960597
5084963 1 18341326725807223923

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.09
1.51
0.9
1.02
0.36
0.05
0.28
-0.38
-0.31
0.12
0.08
-0.02
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
374.258

>  <PUBCHEM_SHAPE_VOLUME>
119.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
