83655
  -OEChem-10241502283D

 17 17  0     0  0  0  0  0  0999 V2000
    0.6487    1.1907   -0.0013 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139    1.4042   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883   -0.0895   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642    0.0944   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -1.3239   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438   -1.2175   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3476    0.6176    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434   -0.8950    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108   -2.2658   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -2.0639    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778   -0.1987    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366    1.2328   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342    1.2259    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8294   -1.5072    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312   -1.5095   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9427   -0.4501    0.0029 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  7  2  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83655

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.08
10 0.15
11 0.15
2 -0.57
3 -0.05
4 -0.14
5 -0.15
6 -0.15
7 0.59
8 0.18
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000146C700000001

> <PUBCHEM_MMFF94_ENERGY>
11.7492

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18337101354129659417
11062470 55 13840257113299635759
12897270 3 18411133658356101055
12932764 1 17274813662336526734
14325111 11 18410573981125561156
14390081 3 18413387622559139736
16945 1 18338517555102563846
19973954 147 18338801117528377869
21040471 1 18410574011258955974
23235685 24 18410569617412440656
23402655 69 18269258085826054861
23552423 10 18262522468165457422
2748010 2 18338799996420523070
29004967 10 18335144167523803162
5084963 1 18200878477645120721

> <PUBCHEM_SHAPE_MULTIPOLES>
183.2
4.46
1.46
0.62
0.02
0.01
0
-0.42
-0.01
-0.17
0
0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
360.384

> <PUBCHEM_SHAPE_VOLUME>
111.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
