NMPC 1314-N-Methyl-4-piperidone (74049)
  -OEChem-12162306253D

 19 19  0     0  0  0  0  0  0999 V2000
   -2.5865    0.0003    0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076   -0.0001   -0.3788 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040    1.2088   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046   -1.2098   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699    1.2840    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705   -1.2841    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582    0.0001    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688    0.0008    0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298    1.2421   -1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130    2.1047   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137   -2.1053   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316   -1.2449   -1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1920    2.1137   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442    1.4535    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457   -1.4540    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -2.1135   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170    0.8788    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -0.8762    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    0.0005    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 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>
74049

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
2 -0.81
3 0.27
4 0.27
5 0.06
6 0.06
7 0.45
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 cation
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>
2

> <PUBCHEM_CONFORMER_ID>
0001214100000001

> <PUBCHEM_MMFF94_ENERGY>
11.845

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18190178069233249266
20653085 51 13972540547402087906
21040471 1 18340777012853396495
23235685 24 18411987970021444988
241688 4 17905059048900154160
24536 1 18338814363144013845
29004967 10 18409174298438712433
5084963 1 18271252616322826822

> <PUBCHEM_SHAPE_MULTIPOLES>
153.79
2.56
1.43
0.84
0.46
0
0.04
0
0.5
0
-0.13
-0.32
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
298.452

> <PUBCHEM_SHAPE_VOLUME>
94.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
