6503
  -OEChem-04262407573D

 19 18  0     0  0  0  0  0  0999 V2000
   -2.4461    0.3527    0.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -2.1555    0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    0.3839    0.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.3581   -1.0446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    0.2759   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2550    0.4160    0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035   -1.0600   -0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498    0.4289    0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582    1.3690    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004   -0.3843    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8920   -1.1610   -1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746   -1.1451   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051   -0.3560    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408    1.3913    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372    1.3228   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087    2.2620   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919    1.0543   -0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276   -2.9684   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768   -0.5378   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6503

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
15 0.36
16 0.36
17 0.4
18 0.4
19 0.4
2 -0.68
3 -0.68
4 -0.99
5 0.27
6 0.28
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 cation
1 4 donor

> <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>
0000196700000001

> <PUBCHEM_MMFF94_ENERGY>
11.3073

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.603

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 16694984865557572372
16714656 1 18335702758338736924
21040471 1 18343303703443070904
23552449 11 17981889640410826403
29004967 10 18040725727156985457
5084963 1 17346599676992111257
5943 1 11164062213672689429

> <PUBCHEM_SHAPE_MULTIPOLES>
142.05
2.26
1.51
0.98
0.01
0.99
-0.09
-0.67
0.36
-0.02
-0.14
0
-0.18
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
259.473

> <PUBCHEM_SHAPE_VOLUME>
90.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$