2758
  -OEChem-10221915143D

 29 30  0     0  0  0  0  0  0999 V2000
   -0.0266   -1.1890   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182    1.1397    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002   -0.4308   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129   -0.3664   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    1.4396    1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586    1.4400   -1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    0.4485    1.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    0.4490   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555   -1.4263   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357   -0.7526    1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354   -0.7519   -1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032    1.7855    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5204    1.3788    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423    2.4665    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    2.4670   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205    1.3797   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763    0.9921    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320   -0.1782    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319   -0.1775   -2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    0.9926   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255   -0.9190   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054   -2.0809    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054   -2.0806   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9293   -0.1279    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523   -1.8011    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488   -0.6753    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289   -0.1269   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -0.6745   -2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524   -1.8003   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 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
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2758

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
3 0.28
4 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00000AC600000001

> <PUBCHEM_MMFF94_ENERGY>
38.3875

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15118964766758913508
13024252 1 14203404797501060330
137420 1 12310392494010875493
14128692 85 18262256485309817894
14817 1 12950157061421788961
16945 1 18266740358220859072
20653085 51 13407646455264382238
20653091 64 17558557051968513835
21922407 69 16414352462667106187
29004967 10 17968669322698254968
369184 2 17415261850659446106
5084963 1 17614563635845719653
528886 8 17895481323327503141

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.52
1.57
1.48
0.07
0.18
0
-1.28
0
-0.2
0
0.2
0.31
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
456.662

> <PUBCHEM_SHAPE_VOLUME>
128

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$