3840
  -OEChem-04252410533D

 16 16  0     0  0  0  0  0  0999 V2000
   -0.8380    1.0962    0.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819    0.3330   -0.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    1.0396   -0.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867   -1.6843   -0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472   -0.2555    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195   -1.2180    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -0.5473    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070   -0.8379   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084    0.6120   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824    1.4623    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702   -2.2721    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460   -0.3599    1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -1.5783    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821    2.5386    0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339    0.1572   -0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138    2.0120   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3840

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.15
10 -0.07
11 0.15
14 0.15
15 0.4
16 0.45
2 -0.68
3 -0.53
4 -0.57
5 -0.06
6 -0.14
7 0.42
8 0.54
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 acceptor
6 1 5 6 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>
2

> <PUBCHEM_CONFORMER_ID>
00000F0000000001

> <PUBCHEM_MMFF94_ENERGY>
15.6087

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.454

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8545570788204909171
12897270 3 18411422833908538525
12932764 1 17418088845504699801
14325111 11 18409448111362571921
16945 1 18341055215028169352
20201158 50 18408321094595544235
20645477 70 18411976936978877807
21040471 1 18194683893600892624
23235685 24 18336824307311891832
23402655 69 18340473505596667845
23552423 10 18262243213691957690
241688 4 18121223082318705912
2748010 2 18338235946987161388
29004967 10 18335427897416366577
5084963 1 18130223731532146483
63268167 104 18413392042301871217

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
3.86
1.57
0.62
1.7
0.13
0
-0.21
-0.41
-0.76
0
0.13
0
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
375.945

> <PUBCHEM_SHAPE_VOLUME>
102.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$