8748
 OpenBabel05082101303D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.4685   -0.4052   -1.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210   -0.0232   -0.2513 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0475    0.2559    0.8960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9187   -1.2427    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770    1.1127   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -0.8986    1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479    1.4708    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    0.4441    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633   -0.1712   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576    0.8705   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810   -1.4132   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024    0.5568    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829   -1.7370   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099   -1.9929    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597    2.0046   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511    0.8345   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213   -0.5904    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -1.7925    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956    2.2761    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831    1.9018    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554    0.7631    1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3284    1.2789    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395   -0.3574    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -0.7013   -2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003    1.6118   -1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742    1.3825    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    0.4277   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315   -1.6692   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556   -2.2433   -0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  1  1  6  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  1  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 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>
8748

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 -0.3
2 0.28
24 0.4
28 0.15
29 0.15
3 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0000222C00000002

>  <PUBCHEM_MMFF94_ENERGY>
27.2093

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18187938213676264801
12138202 97 17968658349431645798
12423570 1 8114067432719997754
12524768 44 18334859441367658052
12897270 3 18410859888677333084
12932764 1 17275105037302493211
13024252 1 15647344081716653640
13571099 52 13768197294468512292
14128692 85 16844725468584885268
15310529 11 18130511859502609446
15775835 57 15936407849254328452
16945 1 18411697720500434128
17844478 74 17749968703460198345
20201158 50 18410857668158187390
20653085 51 15792024358977338862
20711983 138 14476691749726862822
21028194 46 16081091463324742282
21293036 1 18113892805915994807
21922407 69 12973877105077727529
23235685 24 18333735740378679904
23402539 116 18261384551393522108
23552423 10 18265331707610803526
2748010 2 17832423476839620960
29004967 10 17988924483213921426
305870 269 15502640603712717544
353137 74 18186519882468523380
369184 2 9079111137834486895
5084963 1 18337942394520105858
528886 8 18342742922495665426

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.9
1.44
1.16
0.44
0.02
0.01
-0.28
0.83
0.35
0.01
-0.35
0.12
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
435.535

>  <PUBCHEM_SHAPE_VOLUME>
131.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
