7993
  -OEChem-05082418033D

 21 20  0     0  0  0  0  0  0999 V2000
    1.2663    0.0766    0.2895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0701    0.3097    0.2696 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893   -0.8300   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400   -0.3274   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -0.1544    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689    1.3959   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006   -0.4704    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -0.9788   -1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -1.8159   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616   -1.0696   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536    0.5985   -1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244    0.5713    1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -1.1084    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099    1.9224   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    1.3426   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0430    2.0394    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654    0.1855    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768   -0.5982   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299   -1.4427    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345    1.2136   -0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600    0.4643    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7993

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
10
14
2
11
3
12
6
4
8
7
9
5
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.81
2 -0.99
20 0.36
21 0.36
3 0.27
5 0.27
6 0.27
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 2 cation
1 2 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00001F3900000001

> <PUBCHEM_MMFF94_ENERGY>
4.4077

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 10807930474835099267
12932741 1 16515948350511759007
14390081 3 16415481528180961691
20096714 4 18200315549156012308
21040471 1 17561086937860934175
24536 1 18199457943071573206
29004967 10 18040426673163858410
5460574 1 18411981351598148131

> <PUBCHEM_SHAPE_MULTIPOLES>
134.09
3.82
1.06
0.85
1.47
0.31
0.05
0.16
-1
-0.49
0.13
0.03
-0.07
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
232.251

> <PUBCHEM_SHAPE_VOLUME>
89.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$