17848643
  -OEChem-12282221373D

 20 20  0     1  0  0  0  0  0999 V2000
   -1.1205   -0.6547   -0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905    1.2053   -0.5475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300    0.1314    0.2682 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1850   -0.3227   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394    1.0054    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -1.3104   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993   -0.7878    0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777    1.3456    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074   -0.9700   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    0.3579    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628    0.5469    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7037   -1.2439   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1116   -0.2323    1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798   -1.6031    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886    1.8097    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992   -2.3465   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548    2.3803    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737   -1.7390   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038    0.6230    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848    0.8653   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17848643

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
7
8
5
9
4
6
10
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.68
20 0.4
3 0.56
4 0.08
5 -0.15
6 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 2 donor
6 4 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0110594300000001

> <PUBCHEM_MMFF94_ENERGY>
27.213

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.333

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18202847634361890430
10857977 72 17968095356396331945
12032990 46 18341057315736902846
12932764 1 18059853999590917677
14325111 11 18411136952353417377
15775835 57 18058172893546223361
16945 1 18202280290788618652
17844478 74 18261401056836860929
19973954 147 18409450267331036261
20201158 50 18409166589025345491
20715346 28 18409727361314186165
20871998 22 17985275066967852702
21040471 1 18197493141947481084
23402655 69 18270665469099082645
2748010 2 18125998261528977660
29004967 10 18408605842426940378
3248919 1 16515692142980611731
5084963 1 18410296942739317129

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.92
1.41
0.7
2.59
0.09
-0.02
-0.17
-0.62
-0.35
0.05
0.15
0.01
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
393.319

> <PUBCHEM_SHAPE_VOLUME>
113.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$