11915
  -OEChem-05052411113D

 17 17  0     0  0  0  0  0  0999 V2000
    1.5592   -1.6934    0.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676   -0.0736   -0.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    1.6263   -0.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -0.2603    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594    1.0255    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -1.2468   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205    1.3248    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905   -0.9476   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -0.5726    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360    0.3382   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517    0.4793   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977    1.8102    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993   -2.2531   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697    2.3219    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036   -1.7157   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961    0.5703   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0855    0.5717   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11915

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.15
11 0.72
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.5
2 -0.65
3 -0.57
4 0.09
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 11 anion
6 4 5 6 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00002E8B00000001

> <PUBCHEM_MMFF94_ENERGY>
30.4577

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.446

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18411135874337640685
12932764 1 17313377916136972547
14325111 11 18411419526868207492
15775835 57 18336835207833485045
16945 1 18410009948766469819
19973954 147 18410859828268235349
20871998 184 17916869139934496903
23552423 10 18408882915009691315
2748010 2 15312936781394026231
369184 2 16443340992354760345
5084963 1 18343022202744107264
528886 8 18409443695824968411
63268167 104 18261672562856860968
7364860 26 18200873972609847726

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
4.58
1.57
0.66
0.98
0.01
0
0.31
-0.29
-0.06
0.02
-0.04
0.01
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.266

> <PUBCHEM_SHAPE_VOLUME>
116.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$