93111
 OpenBabel05082101313D

 20 20  0  0  1  0  0  0  0  0999 V2000
   -0.0496   -1.3799    0.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612    2.2036   -0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249    1.3439    0.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -0.9312    0.4218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7929   -0.2336   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024    0.5569    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531    0.9316   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209   -0.4676   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956   -1.5815   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -0.4422    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522   -1.1645    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616    0.2988   -1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257   -1.4287   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2515   -2.6717   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971   -1.3424   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3099   -1.2472   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1605   -0.6197    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730    0.5268    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -1.2182    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    2.7831   -0.2114 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  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  1  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
93111

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.36
2 -0.53
20 0.45
3 -0.57
4 0.34
5 -0.06
6 0.49
7 0.09
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
17

>  <PUBCHEM_CONFORMER_ID>
00016BB700000002

>  <PUBCHEM_MMFF94_ENERGY>
8.6106

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17823689961416926365
12524768 44 18411412946883442510
161256 15 18411702062770314692
16945 1 18341606079017453132
20871998 22 18270124491618124390
21040471 1 18122339352840123384
23552423 10 18260830345650637006
241688 4 18264772064708314896
2748010 2 18337378353661036669
29004967 10 18260545666754878657
5084963 1 18059285466095810459

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.19
3.55
1.8
0.75
1.63
0.63
-0.01
-1.13
-0.32
-0.68
0.15
0.13
-0.06
0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
382.119

>  <PUBCHEM_SHAPE_VOLUME>
110.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
