NMPC 121-1-Piperazinecarboxaldehyde (82191)
  -OEChem-10102316153D

 18 18  0     0  0  0  0  0  0999 V2000
    2.8324    0.3588    0.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987   -0.2383   -0.1548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989    0.2741   -0.0406 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950    1.1013   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472   -1.3321   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399    1.3392    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708   -1.0340    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306   -0.4689    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208    1.1833   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278    1.8529   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793   -2.2688    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -1.4467   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907    1.3984    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538    2.3003   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -1.8096    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370   -1.0616    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697    0.4513    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343   -1.5378    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
82191

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
17 0.36
18 0.06
2 -0.66
3 -0.9
4 0.3
5 0.3
6 0.27
7 0.27
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 cation
1 3 donor
6 2 3 4 5 6 7 rings

> <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>
0001410F00000001

> <PUBCHEM_MMFF94_ENERGY>
3.8466

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18337945804850700720
16714656 1 18411983563390189558
18185500 45 18264209299369791910
21040471 1 18193848041393932445
23235685 24 18339640045053345265
23552423 10 18187652370976530398
29004967 10 14923946734534463062
369184 2 17240475905779920328

> <PUBCHEM_SHAPE_MULTIPOLES>
148.8
3.05
1.45
0.66
1.59
0.04
-0.01
0.09
0.42
-0.51
-0.04
-0.03
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
285.583

> <PUBCHEM_SHAPE_VOLUME>
90.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
