335
  -OEChem-04232403323D

 16 16  0     0  0  0  0  0  0999 V2000
    1.6857   -1.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382    0.6532   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    1.3405    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891   -1.3654    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819    2.5054    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347    1.0651    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356    1.0638   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594    2.4308   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672   -2.4493    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813    1.3899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253   -1.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333   -2.4422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
335

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
13 0.15
14 0.15
15 0.15
16 0.45
2 -0.14
3 0.08
4 -0.15
5 0.14
6 -0.15
7 -0.15
8 -0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 donor
6 2 3 4 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000014F00000001

> <PUBCHEM_MMFF94_ENERGY>
18.4775

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17977670032347309756
16945 1 18266459995535111585
18185500 45 18196087965702165495
21040471 1 18410575131965962305
23552423 10 18333734632466982670
2748010 2 18410012117767197901
29004967 10 18188779486232166657

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
2.42
1.79
0.6
0.27
0.25
0
-0.31
0
0.28
0
-0.02
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
328.334

> <PUBCHEM_SHAPE_VOLUME>
92

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$