6544
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.9628    2.6010   -0.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854   -0.2675   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -1.3449    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231    1.1027    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353   -0.6271    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879   -0.2160   -1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828   -0.9451    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926    1.4371    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668    0.3316   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690   -2.0718   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075   -1.5813    1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801   -2.2717   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870    1.8921    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499    1.1332    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916   -1.6040    0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.1160    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541   -0.6703    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649    0.0296   -2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351    0.5384   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405   -1.1812   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940    0.6037   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839   -2.6534    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950   -2.7378   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1874   -1.7137   -0.2203 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  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6544

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.14
21 0.15
3 0.14
4 0.06
7 -0.28
8 0.49
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 5 6 hydrophobe
6 2 3 4 7 8 9 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>
8

>  <PUBCHEM_CONFORMER_ID>
0000199000000002

>  <PUBCHEM_MMFF94_ENERGY>
16.9749

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17184749095956454765
12423570 1 12141602392359891030
12716758 59 18054235327954302310
14817 1 14659369499011497285
16945 1 18338516331020923818
18185500 45 18333450932470463290
20653091 64 17836096932461394027
20711985 344 18268733669511753511
21040471 1 17977952280396885248
21930827 45 18056778532534824716
23211744 25 17178585727634313950
23552423 10 18186801404726693674
241688 4 18410855511820763585
2748010 2 18267858561430087341
5084963 1 17458911413930084530

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
2.79
2.21
0.94
0.1
1.24
-0.32
-1.53
0.12
-0.95
0.14
0.48
-0.13
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
399.592

>  <PUBCHEM_SHAPE_VOLUME>
118.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
