96637502
  -OEChem-12292206243D

 21 21  0     0  0  0  0  0  0999 V2000
    0.6632   -1.4425   -0.2153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296    2.1640   -0.1847 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -0.1913    0.3200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -0.3785   -0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546   -0.1855    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045   -0.2732   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296   -0.2628    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    0.9599   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232    0.9396    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691   -1.3297    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232    0.3379   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6604   -1.3708   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265   -0.9572    1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619    0.7790    1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995    0.5209   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749   -1.2331   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462   -0.1332    1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    1.8549    0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506    3.0398   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1075    2.1837   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297   -2.2533    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  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  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
96637502

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
9
7
5
6
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.62
10 0.47
18 0.15
19 0.4
2 -0.9
20 0.4
21 0.15
3 -0.62
4 0.14
6 0.17
8 0.1
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 2 donor
1 7 hydrophobe
3 1 3 10 cation
6 1 3 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
6

> <PUBCHEM_CONFORMER_ID>
05C2923E00000001

> <PUBCHEM_MMFF94_ENERGY>
28.1974

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411983576443935459
161256 15 18270968929691153574
16945 1 18340194246179314846
20201158 50 18187365424169176387
20871998 22 18127135169258216974
21040471 1 18051691341510039428
23380061 451 17313095332984872931
2748010 2 18053087433641048398
29004967 10 18334013891034742850

> <PUBCHEM_SHAPE_MULTIPOLES>
190.85
4.46
1.57
0.71
3.82
0.5
0.01
-0.78
-0.83
-0.71
0.09
0.15
-0.02
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
384.315

> <PUBCHEM_SHAPE_VOLUME>
109.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$