NMPC 557-Adamantanemethylamine,α-methyl- (5071)
  -OEChem-12012303553D

 34 36  0     1  0  0  0  0  0999 V2000
    2.8212   -1.2293    0.1815 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449   -0.0106   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073    0.0392    1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046    1.2517   -0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191   -1.2678   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158    0.0255    1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193    1.2347   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049   -1.2777   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052    1.2813    0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7195   -1.2255    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153   -0.0192   -1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -0.0241   -0.4237 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9041    1.2217    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    0.0647    2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354    2.1372   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600   -2.1693   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    0.9199    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378   -0.8408    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    1.2427   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140    2.1671   -0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961   -2.1953   -0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271   -1.3341   -1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7893    1.3128    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892    2.1921    1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131   -2.1194    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8038   -1.2376    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048   -0.0100   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211   -0.0448   -2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889   -0.0428   -1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    2.1483   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885    1.3029    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9868    1.1913   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394   -1.1766    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862   -2.0458   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5071

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
12 0.27
33 0.36
34 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
6 2 3 4 6 7 9 rings
6 2 3 5 6 8 10 rings
6 2 4 5 7 8 11 rings
6 3 4 5 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000013CF00000001

> <PUBCHEM_MMFF94_ENERGY>
31.391

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.962

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17386835115541658677
12423570 1 17404843874832992519
12491281 212 18339925917839398140
13024252 1 15647052676796659981
144361 1 18338219527385048645
14817 1 13127252706684668273
15557651 10 18119243957041208393
15775835 57 18341901787790193284
16945 1 18127686243489414396
20525323 117 18335982085784352792
20653085 51 18335977558662073581
2748010 2 18335141990207531806
369184 2 18408042913826984184
5084963 1 18198888254229931990
528886 8 18339067250976710109

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
3.39
1.56
1.37
2.63
0.01
-0.23
-0.06
0
-0.13
0.12
-0.62
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
564.267

> <PUBCHEM_SHAPE_VOLUME>
138.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
