6912
  -OEChem-05092406003D

 22 21  0     1  0  0  0  0  0999 V2000
    0.0350   -1.6445   -0.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    1.6290    0.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    1.6428    0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -0.6169    1.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6870   -0.6434    1.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061   -0.3549   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876    0.3744   -0.5579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2973    0.3759   -0.5633 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5838   -0.3719   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800   -0.3905   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075   -0.4969    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    0.5833   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748    0.5571   -1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524    0.2281   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348   -1.3299   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547    0.1996   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105   -1.3465   -0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -1.5094   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    2.1799   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    2.1066   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261    0.2421    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194   -1.1260    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6912

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.28
18 0.4
19 0.4
2 -0.68
20 0.4
21 0.4
22 0.4
3 -0.68
4 -0.68
5 -0.68
6 0.28
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00001B0000000009

> <PUBCHEM_MMFF94_ENERGY>
21.6384

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.778

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18413389843257522947
12932764 1 18260268593993117351
14390081 3 13973967605725288243
15310529 11 17603866723647886916
16945 1 18341895194640821814
20653085 51 13182477593423644971
20653091 64 18040720272828191608
21040471 1 18271804584292798934
23552423 10 18043812215093761788
2748010 2 18055075350231628958
29004967 10 18341616975381105686
5084963 1 18411138038911539028

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
4.01
1.38
0.92
0
0.33
-0.16
-0.69
-0.99
0.01
0.04
0
-0.2
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
327.475

> <PUBCHEM_SHAPE_VOLUME>
110.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$