10286
  -OEChem-04192410003D

 17 18  0     0  0  0  0  0  0999 V2000
    0.6603    1.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -2.1050    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0271   -0.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164    0.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -1.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826   -0.9257   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    1.3052    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860   -0.9971   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765    0.3684    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911    0.1515    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678    1.4181   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544   -2.5000   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780    2.3659    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949   -1.7222   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7102    0.7021    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420   -0.1075    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389    2.2659   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10286

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.16
10 -0.14
11 -0.07
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.57
3 0.09
4 0.08
5 -0.15
6 0.47
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 1 3 4 6 10 11 rings
6 3 4 5 7 8 9 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>
0000282E00000001

> <PUBCHEM_MMFF94_ENERGY>
29.374

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.326

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12390067178330920139
12524768 44 18340772524681338903
12897270 3 18338236075820206597
16945 1 18410574019637880997
17990270 104 18410573963740113098
18185500 45 18411699889374431534
193761 8 18194683661825905700
19973954 147 18410858737357020217
20201158 50 18409444795405323715
21040471 1 17834114521623267424
21501502 16 18410573985373036203
23402655 69 18340752760001628381
23463225 33 18334569153545330536
23552423 10 18335142007150030423
241688 4 18049725113845018696
2748010 2 18266457603116898141
5084963 1 17986400103142565888
528886 8 18267017434892440040
63268167 104 18410858720161463401
66348 1 18411139112653291527
7364860 26 18272088275604606722

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.54
1.97
0.6
0.52
0.2
0
-0.03
0
-0.47
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
471.44

> <PUBCHEM_SHAPE_VOLUME>
115.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$