31234
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.5671    1.0334    0.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948   -1.4183   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -0.5310   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439   -0.6258   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108    0.2257    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -1.1909    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    0.6800   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595   -0.4500    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    1.4209   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609    0.8560    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746   -1.9795   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -2.1507    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    0.1449   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060   -1.1794   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    0.8832    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -0.4713    1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   -2.2079    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    1.1583   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830   -0.8901    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863    2.4355   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636    1.4322    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746    1.6744   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  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  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31234

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
2
5
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.15
17 0.15
18 0.15
19 0.15
2 0.14
20 0.15
21 0.15
22 0.4
4 -0.14
5 0.28
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 4 6 7 8 9 10 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>
00007A0200000004

>  <PUBCHEM_MMFF94_ENERGY>
22.3513

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18187094952840402195
12696612 119 18260551173035197764
12932764 1 18341903943510556071
14390081 3 18343302522358719433
15775835 57 17632292393439568392
16945 1 18260278446859084383
19973954 147 18198346160674759608
20645464 45 18413108333815689294
20653085 51 17059223514312059745
20711985 344 8718010650211848062
20871998 184 18340214110377224263
21040471 1 17825962416087008271
23211744 41 18340489950282788239
2748010 2 17972047946311661223
369184 2 17894625937778014251
5084963 1 18044109955122321191
6333449 129 18411417310891884231

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.59
1.46
0.9
2.44
0.01
0
-1.33
-1.23
-0.18
0.08
0.13
-0.01
0.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
402.764

>  <PUBCHEM_SHAPE_VOLUME>
117.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
