59922645
  -OEChem-04242403013D

 27 27  0     0  0  0  0  0  0999 V2000
   -0.9555    2.2630    0.0106 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.0721   -1.5579   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337   -0.5409   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701   -0.0692    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498   -0.0058   -1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468   -0.0636    1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818   -2.0842   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    1.2882    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449   -1.0258   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    1.6891    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810   -0.6252    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019    0.7323    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4270   -0.4900   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476    1.0686   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8701   -0.2216   -2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459   -0.5156    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452   -0.3493    2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949    1.0188    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246   -2.4283   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202   -2.5164   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349   -2.5238    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5687   -2.0943   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    2.7439    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    1.0505    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448    2.8038    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214    2.8330   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750   -2.4456   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  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  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
59922645

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.29
10 -0.15
11 0.08
12 -0.15
2 -0.53
22 0.15
23 0.15
24 0.15
25 0.57
26 0.57
27 0.45
3 0.14
4 -0.14
8 0.16
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 donor
4 3 5 6 7 hydrophobe
6 4 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
039258D500000001

> <PUBCHEM_MMFF94_ENERGY>
43.393

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18264769865859015988
12382932 28 18341047535753166952
12524768 44 18413393141602749142
12897270 3 18338514248151741468
12932764 1 17894910754149876786
16945 1 18410855473261087460
17844478 74 17677061230041772033
17990270 104 18264203793374751226
20201158 50 18335691788775991654
2334 1 18194401319139337134
23552423 10 18262240039879742662
23559900 14 17982170016694126142
241688 4 18410290358480541081
25 1 17682944510741098525
2748010 2 18266739262877637150
29004967 10 18263083365171782816
369184 2 18410011061189548627
5084963 1 17902788901128631041
528886 8 18340768246809269281
63268167 104 18339922730968058537
8030462 33 17916586582272190053

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4
2.03
0.87
0.53
0.21
-0.01
-1.13
0.04
0.33
0
-0.68
0.05
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
486.16

> <PUBCHEM_SHAPE_VOLUME>
136.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$