31219
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.5583    0.6787    0.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920    0.5776   -1.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155    0.5534    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409    1.3982    0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195   -0.4177   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    1.1638    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236   -0.8324    0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081    0.3297   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442    0.3785   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989   -1.6175    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914   -1.2002    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591   -1.0121   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568    1.6014    2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897    2.3551    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221    0.3015   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669   -1.1158   -1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459    2.2461   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -1.3350    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479    0.8498   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -2.7002    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -0.5385    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -1.8175    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578   -1.8645    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971   -1.6235   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31219

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
7
14
12
4
11
20
13
22
9
15
18
3
16
10
2
8
17
19
5
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
12 -0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
24 0.15
3 -0.14
4 0.42
5 0.06
6 -0.15
7 -0.15
8 0.66
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
6 3 6 7 9 10 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
000079F300000007

>  <PUBCHEM_MMFF94_ENERGY>
27.1628

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18411415094398725955
12897270 3 17894343371869028495
12932764 1 16988836177131261664
13299463 15 18114456773491770071
14128692 85 18201156551324218008
15906896 17 17628358164916222617
16945 1 18341326798732107584
17834069 15 12247691456310244475
17844478 74 18259988192942814307
19422 9 17918001593670834185
20201158 50 18407758140315793083
20361792 2 17632281385443767613
20645477 70 18272925025354373775
20871999 31 17240475953710739687
23402539 116 16443336594218598038
23552423 10 18338798892735123786
25610 137 18411987995807164033
5084963 1 18041001730492891444
57812782 119 17675919902512201322

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.28
1.51
1.03
1.83
0.18
-0.15
1.7
-0.6
-0.4
0.26
0.42
-0.14
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
481.252

>  <PUBCHEM_SHAPE_VOLUME>
135.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
