NMPC 153-2,2-Dimethyl-1-aza-spiro [2.3] hexane (565856)
  -OEChem-10102316593D

 21 22  0     0  0  0  0  0  0999 V2000
   -0.4341    0.0078    1.2866 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337    0.0040    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460   -0.0016    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911    1.0753   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863   -1.0778   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734   -0.0018   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488   -1.2567   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555    1.2508   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -0.9200    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635    1.9324    0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    1.4402   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -1.4599   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599   -1.9247    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763   -0.0106   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8213    0.0064    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538   -1.3205   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3243   -2.1595   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531   -1.2844    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484    2.1513   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352    1.3349   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700    1.2593    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 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>
565856

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
2 0.01
3 -0.03
4 0.08
5 0.08
7 0.09
8 0.09
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
3 3 7 8 hydrophobe
4 2 4 5 6 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>
0008A26000000001

> <PUBCHEM_MMFF94_ENERGY>
22.4313

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18337950224329908751
137420 1 8059429500279923529
20096714 4 18115026303377494717
21040471 1 18266456507900393469
23552423 10 18334860502272319382
24536 1 18337658776396893077
29004967 10 18413393141723880034
369184 2 18411417310786220314
5084963 1 18271813483459702688

> <PUBCHEM_SHAPE_MULTIPOLES>
159.66
2.85
1.31
0.82
0.35
0
-0.18
0
0.4
-0.37
0.21
-0.1
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
325.898

> <PUBCHEM_SHAPE_VOLUME>
97.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
