141652
  -OEChem-12292206193D

 17 17  0     0  0  0  0  0  0999 V2000
    1.4841    0.1883    0.8611 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    0.3135   -0.0780 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0499    0.4273   -0.9302 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4936   -0.9866    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525    0.1990    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207   -0.9571   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -2.2997    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285    1.4139    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016    0.2579   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555    1.4433   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386   -1.8712   -0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918   -2.3591   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -2.4377    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711   -3.1399   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    2.3436    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348    0.2810   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858    2.3892   -0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
141652

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.5
10 -0.15
11 0.15
15 0.15
16 0.15
17 0.15
2 0.69
3 -0.37
4 -0.14
5 0.18
6 -0.15
7 0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 4 5 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>
1

> <PUBCHEM_CONFORMER_ID>
0002295400000001

> <PUBCHEM_MMFF94_ENERGY>
23.0063

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18338499928989285253
12423570 1 17045969275185376019
12716758 59 18412262874051510250
12897270 3 18412259532203138981
13024252 1 12035723258105549693
16714656 1 18411135874400983129
16945 1 18341037571682247513
20645464 45 17916566769719981392
20653085 51 17894927234218849668
21040471 1 18340190895978230001
23235685 24 18408319969440771693
23552423 10 18120367658019695475
23559900 14 18201718428316433074
2748010 2 17978492463161109197
29004967 10 15769489910836115800
5084963 1 18131349751850833249

> <PUBCHEM_SHAPE_MULTIPOLES>
190.85
3.4
1.84
0.79
1.67
0.85
0.02
-0.99
1.03
-0.32
-0.1
0.24
-0.06
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
396.176

> <PUBCHEM_SHAPE_VOLUME>
109.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$