18948848
  -OEChem-12282222143D

 21 21  0     0  0  0  0  0  0999 V2000
    0.4805    0.8807   -0.2753 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884   -1.4920   -0.1205 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    1.7485    0.1173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465   -0.0011   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5956    0.2207    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -0.2188   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0531    0.4695    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735    0.6494    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -0.6067    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934   -1.6503    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296    0.8639   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182   -0.8691   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5274   -0.6526    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    1.0774    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575    1.3596   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767   -0.3841   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6429    0.6245    1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316   -0.7786    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080   -2.6740    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652    1.6736    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753    2.6679   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  2  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  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
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18948848

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
12
6
11
10
5
8
7
3
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.62
10 0.16
18 0.15
19 0.15
2 -0.62
20 0.4
21 0.4
3 -0.9
4 0.14
6 0.48
8 0.41
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
012122F000000002

> <PUBCHEM_MMFF94_ENERGY>
21.751

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.507

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18260831496844349077
10857977 72 17022906752710315695
12932764 1 17894907395801910463
14325111 11 18411701015025043765
15775835 57 18201721786100273817
16945 1 18337942398984073206
170605 34 18272656770096952733
20871998 22 17910113504064771062
21040471 1 18265610077647665798
23235685 24 18337105760771541992
29004967 10 18114744832600682403

> <PUBCHEM_SHAPE_MULTIPOLES>
190.85
5.14
1.49
0.71
5
0.06
-0.01
-1.38
0.83
-1.34
0.05
0.19
0.01
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
381.992

> <PUBCHEM_SHAPE_VOLUME>
111.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$