1232
  -OEChem-04262422403D

 16 16  0     1  0  0  0  0  0999 V2000
    2.3646   -0.3469    0.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377   -1.9529   -0.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    0.0934   -0.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -0.2938    0.3278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810    0.1851   -0.3852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6857    1.5442    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160    1.5064   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050   -0.7354   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    0.2257   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    1.6325    1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726    2.3925   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892    1.8639   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    2.0452    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565   -1.1810   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220    0.3590    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419   -0.3401   -0.6726 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  8  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  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
M  END
> <PUBCHEM_COMPOUND_CID>
1232

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.44
14 0.36
15 0.36
16 0.4
2 -0.57
3 -0.32
4 -0.99
5 0.33
7 0.3
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 4 cation
1 4 donor
5 3 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
000004D000000001

> <PUBCHEM_MMFF94_ENERGY>
15.7566

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18411139125828317860
20096714 4 18195530526160207861
21040471 1 18122908895594997173
23552423 10 17973454204366762230
29004967 10 18336551533959859649

> <PUBCHEM_SHAPE_MULTIPOLES>
142.94
2.24
1.73
0.61
0.07
0.05
0.02
0.21
-0.27
0.06
0
-0.06
-0.04
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
285.106

> <PUBCHEM_SHAPE_VOLUME>
86.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$