6432469
 OpenBabel05082101313D

 29 29  0  0  1  0  0  0  0  0999 V2000
    0.3316    2.0403   -0.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520   -0.2527    0.3582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1733   -1.4486   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -0.1756    0.2808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5639   -1.4751    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -0.2002   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440    1.0411    0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448    1.0318    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922   -0.0273   -1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296    0.9780    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7579   -1.5118   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186   -0.3485    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142   -2.3926    0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -1.4334   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2636   -0.2246    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -2.3304    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -1.6385    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -0.0566   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    1.0426    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467    1.9713    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    0.0817   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728   -0.8994   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4286    0.8562   -1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613    1.0920    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8891    0.8295   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649    1.9272   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310   -1.7882    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781   -1.4267   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -2.3371   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  1  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 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>
6432469

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
4
8
7
3
5
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
7 0.06
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
006226D500000004

>  <PUBCHEM_MMFF94_ENERGY>
19.1944

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18120378661725622430
12423570 1 12863233872940084961
12524768 44 18412550898700580758
12716758 59 18113898238812377347
12897270 3 18410578379172091806
12932764 1 17060341837701361498
13024252 1 14996293512978533299
14325111 11 18412830165900441152
16945 1 18340772662035766408
18619055 16 18334010588394854774
20201158 50 18410570729687683534
20653085 51 16805611330300848399
21293036 1 18335974350680037215
21501502 16 18272093738776568648
23235685 24 18411699894070254161
23552423 10 18261402164901558458
241688 4 18338520724814808920
2748010 2 18410019865856889006
369184 2 18411705374063551387
5084963 1 18129094529011568618
528886 8 18410855443159295937
63268167 104 18410011056688775129
66348 1 18411424994403786386
8030462 33 18343309166873541068

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.18
1.8
0.86
0.99
0.11
-0.1
-0.46
-0.6
0.42
0.04
-0.45
0.01
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
432.769

>  <PUBCHEM_SHAPE_VOLUME>
132.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
