529076
  -OEChem-12292206223D

 19 19  0     0  0  0  0  0  0999 V2000
   -0.4665   -0.7815   -0.0327 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    0.3448   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202    0.2852   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536    1.4350   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624   -0.4269    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452    0.9467    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067    0.3392    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218   -2.1426   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659   -0.6115   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805    1.1350   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648    2.4697   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177   -1.1718    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7387    1.5317    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317    1.2608    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    0.3098    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095   -0.5065    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7817   -2.8242    0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435   -2.3721   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8508   -2.2377    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  7  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
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
529076

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.05
11 0.15
12 0.15
13 0.15
2 -0.33
3 0.18
4 -0.15
5 -0.3
6 -0.15
8 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 7 hydrophobe
5 1 2 4 5 6 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>
1

> <PUBCHEM_CONFORMER_ID>
000812B400000001

> <PUBCHEM_MMFF94_ENERGY>
3.6936

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18409455816270241364
18185500 45 17900824056727993910
20645464 45 18131346432284257576
20871998 184 18127697247412229622
21040471 1 18410583859334077252
23552423 10 18188219697332723894
369184 2 18201429298785075344
5084963 1 18201168671495197404

> <PUBCHEM_SHAPE_MULTIPOLES>
159.66
2.77
1.7
0.73
1.29
0.89
-0.01
-0.67
-0.52
-0.34
0.05
0.21
-0.05
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
319.974

> <PUBCHEM_SHAPE_VOLUME>
97.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$