8119
  -OEChem-04192404323D

 20 20  0     0  0  0  0  0  0999 V2000
    1.1100    1.0261    0.4215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6341   -0.4727   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655   -1.4438    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323    1.0055    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232   -1.3545   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    1.4936   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855   -0.2542    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055   -0.6393   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5815   -0.7106    0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706   -1.2965    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663   -2.4594    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279    1.5927   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010    1.2224    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539   -2.3119   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856   -1.2286   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533    1.2424   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    2.5893   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608   -0.6266    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -0.0874   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8534    1.7242    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8119

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
20 0.36
6 0.27
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00001FB700000001

> <PUBCHEM_MMFF94_ENERGY>
3.7955

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18409175410961849108
18185500 45 15167134117731403117
20096714 4 17834396722333348111
21040471 1 18049442539245942620

> <PUBCHEM_SHAPE_MULTIPOLES>
139.08
1.96
1.81
0.7
0.02
0.02
0.02
-0.01
0.02
-0.06
-0.02
0.02
0.01
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
258.59

> <PUBCHEM_SHAPE_VOLUME>
83.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$