520191
  -OEChem-10271507483D

 20 20  0     0  0  0  0  0  0999 V2000
   -1.7696    1.2636   -0.1048 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693    0.2308    0.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743   -0.1458    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0606    1.1558   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -0.4340    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099   -1.0668    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678   -0.5060    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    2.3993   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829   -1.0335    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080   -1.8633   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -2.1402    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    2.6308    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145    2.2928   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274    3.2657   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8489   -0.6521    0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447   -0.8129   -0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273   -2.1229    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342   -2.6479    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2931   -1.8697   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -2.0491   -1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  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
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520191

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.08
10 0.06
11 0.15
2 -0.57
3 -0.09
4 -0.14
5 -0.14
6 -0.15
7 0.6
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0007EFFF00000002

> <PUBCHEM_MMFF94_ENERGY>
14.8878

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18338504296506736472
12423570 1 15825825884419052797
12524768 44 18268988700448604134
14128692 85 18410863182658799141
161256 15 18335701706040269901
16945 1 18339363079628570277
20201158 50 18336261335915406043
20645477 70 18192989542637349415
20871998 22 18411424998688327535
21040471 1 17400076370871605924
23552423 10 18188216381596872294
23559900 14 17190097121348511638
241688 4 18265900150721674368
2748010 2 18339638923781875679
29004967 10 18411138047559573962
5084963 1 18272370888610436051
528862 383 18046620384950111928
7364860 26 18269560609614413412

> <PUBCHEM_SHAPE_MULTIPOLES>
203.78
3.89
2.15
0.67
0.8
0.89
0.01
-1.83
-0.14
-0.42
0.24
-0.07
-0.01
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
403.658

> <PUBCHEM_SHAPE_VOLUME>
123.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
