7965
  -OEChem-04252421013D

 20 20  0     0  0  0  0  0  0999 V2000
   -2.4333    0.0000    0.1136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   -0.0001   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342    1.2642    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341   -1.2641    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459    1.2626   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457   -1.2626   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -0.0001    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286   -0.0002   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238    1.3391    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    2.1578   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126   -2.1578   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233   -1.3385    1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    2.1457    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    1.3369   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   -1.3366   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358   -2.1458    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897   -0.0001   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799   -0.0002    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135   -0.8163   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135    0.8162   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  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
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7965

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
19 0.36
2 0.27
20 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
6 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>
00001F1D00000002

> <PUBCHEM_MMFF94_ENERGY>
-4.823

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410859862859971956
18185500 45 18341607118315097327
20096714 4 18338515364706055734
21040471 1 18194682794078838700
23552423 10 17829340090017035974
29004967 10 18335423443519443321

> <PUBCHEM_SHAPE_MULTIPOLES>
139.08
2.35
1.55
0.66
0.78
0
0.01
0
-0.1
-0.33
0.01
-0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
263.365

> <PUBCHEM_SHAPE_VOLUME>
85.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$