10301
  -OEChem-04192422413D

 18 19  0     0  0  0  0  0  0999 V2000
    1.1879   -1.4406   -0.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877    1.4406    0.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -0.6717    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251    0.6719   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362   -0.6980   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361    0.6979    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710   -1.3951   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712    1.3951    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779   -0.6963   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780    0.6962    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218   -1.2400    0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040   -0.5573    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216    1.2403   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036    0.5574   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803   -2.4801   -0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805    2.4801    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191   -1.2375   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193    1.2372    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10301

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.36
3 0.28
4 0.28
5 0.08
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 1 2 3 4 5 6 rings
6 5 6 7 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>
1

> <PUBCHEM_CONFORMER_ID>
0000283D00000001

> <PUBCHEM_MMFF94_ENERGY>
30.8023

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.339

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410293656962709157
14325111 11 18410293618287118709
16945 1 18411700984643768071
18185500 45 18410572924315712519
21040471 1 18339923723094973744
23402655 69 18268131086513092557
23552423 10 18261113018859887190
241688 4 16899342235457792955
2748010 2 17762618795053839605
29004967 10 18260834816600757467
369184 2 16877940533754482745
5084963 1 18272649021859906307
528886 8 18411133649518194691
66348 1 18266740383768947873

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.44
1.63
0.63
0.27
0
0
0
0
-0.08
0
0.04
0
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
418.127

> <PUBCHEM_SHAPE_VOLUME>
106.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$