NMPC 1430-Propanal oxime (5324471)
  -OEChem-12162310453D

 12 11  0     0  0  0  0  0  0999 V2000
    2.2477    0.3651   -0.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174   -0.3107    0.3905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462   -0.5823   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362    0.5358    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1173   -0.0080   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499   -1.1472   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068   -1.2677    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407    1.1217    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938    1.2208   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354    0.1274    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204    0.6714   -1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260    0.0700    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5324471

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.34
11 0.06
12 0.4
2 -0.51
3 0.06
5 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 anion
1 2 acceptor
1 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00513EB700000001

> <PUBCHEM_MMFF94_ENERGY>
1.0027

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18131069307782318063
14390081 3 18130783494699020408
16714656 1 18131354115532409117
20096714 4 18341893012844843017
29004967 10 14996284703821300021
5460574 1 9583520919029230159

> <PUBCHEM_SHAPE_MULTIPOLES>
92.05
3.03
0.76
0.64
0.37
0.02
0.01
-0.65
-0.15
-0.2
0
-0.03
0.01
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
156.157

> <PUBCHEM_SHAPE_VOLUME>
62.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$