69852
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -0.5283    0.4997   -1.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351    0.5540    1.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616   -0.1555    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734   -0.5820   -1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604    0.8146    1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244    0.8686   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105   -1.4122    0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181    0.5505   -0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    0.1875   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524   -1.3253    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253   -0.8362   -1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -1.4858   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308    0.6920    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918    1.8655    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747    1.9538   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166   -1.1594    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266   -1.9233    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126   -2.1239   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    1.4304   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848    0.8837   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001   -0.1180   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672    0.4632   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360    0.5170    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676   -1.7395   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669   -1.6687    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331   -1.7583    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  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  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  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
M  END
>  <PUBCHEM_COMPOUND_CID>
69852

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
4 0.28
5 0.28
6 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

>  <PUBCHEM_CONFORMER_ID>
000110DC0000000B

>  <PUBCHEM_MMFF94_ENERGY>
33.4459

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.401

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17346876758449132915
12423570 1 12851274059662704756
12897270 3 18040719198706306286
12932764 1 18333738996037736797
15310529 11 18335136475237453892
16945 1 18337950198502010969
21040471 1 16343695508924818764
21922407 69 18265066755473280248
23235685 24 16917350333318634836
23235687 12 18041275457153479782
23552423 10 17968091976078027411
29004967 10 17561363967567488451
369184 2 18260548883564109381
5084963 1 18335134259203062690
528862 383 17701523237418881745

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.62
1.26
1.15
0.72
0.37
0
0.65
-0.15
0
0.17
-0.26
-0.11
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
376.727

>  <PUBCHEM_SHAPE_VOLUME>
117.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
