NMPC 1292-N-cyclohexylidene-Methanamine (549290)
  -OEChem-12162305483D

 21 21  0     0  0  0  0  0  0999 V2000
    1.8037   -0.6632    0.1648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580    0.4175    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997   -0.9930    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    1.4435    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496   -1.4037   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195    1.0793   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086   -0.3424   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194    0.4621    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    0.4343   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309    0.6915    0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059   -1.7081    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942   -1.0280    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145    1.5050    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3944    2.4336   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708   -1.5033   -1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -2.3673   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    1.8460   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147    1.1176   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    1.1663    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900    0.9658   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    0.0702    0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
549290

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.7
5 0.06
6 0.06
7 0.33
8 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
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>
000861AA00000001

> <PUBCHEM_MMFF94_ENERGY>
13.4004

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18337383958688082704
16714656 1 18412265042688247790
18185500 45 18121784090783352863
20645464 45 17917704708715475434
20653085 51 13038913265042060482
21040471 1 18193848041415037957
23235685 24 18339641144533344001
23552423 10 18187370908868838902
29004967 10 15068342302354538374
369184 2 17095514098061500976
5084963 1 17986949661366872194

> <PUBCHEM_SHAPE_MULTIPOLES>
159.66
3.07
1.51
0.71
1.48
0.05
-0.02
0.17
0.51
-0.44
-0.05
-0.02
0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
307.652

> <PUBCHEM_SHAPE_VOLUME>
94.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
