2332
  -OEChem-04252405033D

 17 17  0     0  0  0  0  0  0999 V2000
    2.4820    1.1617    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930   -1.1735   -0.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914   -0.0078    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945    1.2068   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176   -1.2092    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893    1.2203   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125   -1.1957    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455   -0.0217    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982    0.0191   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    2.1684   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850   -2.1725    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241    2.1656   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650   -2.1307    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    0.0295   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964    1.1314   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671    2.0850    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000   -0.9769   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  2  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2332

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.85
10 0.15
11 0.15
12 0.15
13 0.15
14 0.15
15 0.4
16 0.4
17 0.4
2 -0.85
3 0.09
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.41
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 donor
3 1 2 8 cation
6 3 4 5 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0000091C00000001

> <PUBCHEM_MMFF94_ENERGY>
27.3579

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.34

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18266731566248620761
12897270 3 18339082695673883612
14325111 11 18410856538376144545
14390081 3 18342455984410413320
16714656 1 18410856559919357951
16945 1 18266741466179905697
18185500 45 18265052624872666183
19973954 147 18411421695900596968
21040471 1 18338798888461365797
23552423 10 18260831501033918694
2748010 2 18410575080405041559
29004967 10 18262522622762901955
369184 2 18411135840041186339
5084963 1 18271803462995052665

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
3.54
1.53
0.6
1.07
0.01
0
0.04
0
-0.08
0
-0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
364.035

> <PUBCHEM_SHAPE_VOLUME>
98.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$