529251
 OpenBabel05082101313D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.3461    1.4144   -1.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166    0.8039    0.8358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8872   -0.9566   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586   -0.6577   -0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389    0.1880    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043    0.0839    0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    0.5837   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -0.0807    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125   -1.3790    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -0.9397   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983   -1.8974   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038    0.0020   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9837   -1.5549   -0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405    0.7890    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -0.6089    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898    0.6262    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -0.2530    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655   -1.2153   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734   -1.7987    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   -2.1212    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
529251

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
8
10
2
7
4
5
11
3
6
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.57
2 -0.7
3 0.06
5 0.39
6 0.25
7 0.51
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 9 hydrophobe
5 2 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>
0008136300000008

>  <PUBCHEM_MMFF94_ENERGY>
9.8191

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15984818298248088363
12932741 1 16515401906312717759
14390081 3 9223226360191284714
15310529 11 18187649171204490629
18185500 45 18269828877608659566
20645464 45 15769779047892122511
20653085 51 17821997689005882477
20711985 344 17244686881001486852
21040471 1 17560258932949425337
23552423 10 18410855503093925495
29004967 10 17749102292565993880
369184 2 17418083321839218507
5084963 1 18411697677613973715

>  <PUBCHEM_SHAPE_MULTIPOLES>
174.37
3.76
1.25
0.99
0.31
0.12
0.06
1
-0.6
0.41
0.19
0
-0.15
-0.57

>  <PUBCHEM_SHAPE_SELFOVERLAP>
344.684

>  <PUBCHEM_SHAPE_VOLUME>
106.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
