4091
  -OEChem-04192417413D

 20 19  0     0  0  0  0  0  0999 V2000
   -1.5155   -0.3600   -0.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    0.2154   -0.8185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602    1.8744   -0.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005   -0.4475   -0.3361 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201   -0.0296    1.4348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -1.7839   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800    0.0051    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260    0.5926   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -0.0664    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -1.9541   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427   -2.3145   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919   -2.2289    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061   -0.8696    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495    0.6744   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    0.5078    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953    2.0901    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259   -0.6688    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387   -0.5194   -1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.2314    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -0.2678    2.0371 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  8  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  2  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4091

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.79
16 0.4
17 0.4
18 0.4
19 0.4
2 -0.66
20 0.4
3 -0.85
4 -0.85
5 -0.85
6 0.37
7 0.37
8 0.71
9 0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 donor
1 4 donor
1 5 donor
4 1 2 3 8 cation
4 2 4 5 9 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00000FFB00000002

> <PUBCHEM_MMFF94_ENERGY>
28.5816

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.471

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 12612752440751402267
15310529 11 16009022882628712775
16714656 1 18409735040652414463
18185500 45 18115019822229640547
20653091 64 17901385920091554195
21040471 1 17905034868239883692
23552333 60 17240477005291678128
29004967 10 15936407861870315125
5084963 1 17989202616447671189

> <PUBCHEM_SHAPE_MULTIPOLES>
160.31
3.51
1.4
0.91
0.54
0.02
0.25
-0.67
0.48
-0.66
-0.21
0.26
0
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
300.756

> <PUBCHEM_SHAPE_VOLUME>
97.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$