6106
  -OEChem-04262400503D

 22 21  0     1  0  0  0  0  0999 V2000
    1.1033   -1.2860    1.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537   -1.0509   -0.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313    1.7545    0.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021    0.1905   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    1.0793   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249    0.8408    0.2948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3423    0.3183    1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509   -1.2719   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464   -0.5747    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824    0.5084   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445    0.9573   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798    2.1273   -0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267    0.9880    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -0.0803    1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447    1.3661    1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -0.2347    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590   -1.3871   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914   -1.7963    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -1.8167   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    2.7159    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986    1.6785   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4347   -2.2013    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  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  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  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>
6106

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
2 -0.57
20 0.36
21 0.36
22 0.5
3 -0.99
6 0.33
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 9 anion
3 4 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
000017DA00000001

> <PUBCHEM_MMFF94_ENERGY>
13.7321

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 10897424772938417728
15310529 11 17386861507925892583
18185500 45 18268135642781900343
21040471 1 18049155876149393388
21922407 69 16628525185827166549
23552333 60 18196633293658043847
24536 1 17845921987930834575
29004967 10 17749113296251295537
5084963 1 18048299339353457868

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
2.73
1.59
1.07
0.76
0.06
-0.19
0.08
-0.3
-0.57
0.1
0.13
-0.22
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
313.472

> <PUBCHEM_SHAPE_VOLUME>
106

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$