NMPC 1315-N-methyl-adamantane acetamide (610088)
  -OEChem-12162306253D

 36 38  0     0  0  0  0  0  0999 V2000
    2.8580    1.2543   -0.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277   -0.6702    0.4436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092    0.4297    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533   -1.6178   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016    0.3352    0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641    0.5399   -1.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -1.1120    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    0.8356    1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076    1.0400   -0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -1.1969    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291   -0.9932   -1.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716    0.9500   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411    0.9293    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    0.5543    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309   -1.2783   -0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324   -2.7099   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948    0.6291    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635    0.9791   -2.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213   -1.5777    1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677   -1.4520   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714    1.9269    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547    0.4190    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    0.7662   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153    2.1360   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327   -1.5687    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857   -1.6490    1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -1.2989   -2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847   -1.3612   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474    0.6164   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175    2.0432   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352    0.5427    2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393    2.0231    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725   -1.1616    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -2.3478   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386   -1.1295    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564   -0.8323   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 33  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  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 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
610088

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
13 0.06
14 0.57
15 0.3
2 -0.73
33 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
6 3 4 5 7 8 10 rings
6 3 4 6 7 9 11 rings
6 3 5 6 8 9 12 rings
6 4 5 6 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00094F2800000001

> <PUBCHEM_MMFF94_ENERGY>
34.3818

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.962

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18335135371794706358
10948715 1 18115302255532775453
11769659 78 18340768259752492147
12186901 62 16950845791070017695
12423570 1 11363936673552064489
12932764 1 17917433197778178352
13024252 1 14418131807813225025
13296908 3 17967531294183608976
14713566 1 17560787815232739307
14817 1 17556053430096416703
15775835 57 18334860528078838452
16945 1 17132124541068762801
17844478 74 17749396983040990857
19422 9 18336557091594799682
19868273 325 17458903837771525837
20525323 117 11169907277747253577
20653085 51 18040146305924934021
21524375 3 17628929941096022353
22802520 49 18113893849587746932
23236772 104 10953459613468553333
23402539 116 16343412922116236825
23559900 14 18202273681646437762
2748010 2 18041266777035241116
296302 2 14045732734133954754
369184 2 17632010957043613105
528886 8 18114732772506582113
5706482 22 16988568944508723571
74978 22 17988919011415147152

> <PUBCHEM_SHAPE_MULTIPOLES>
297.84
5.19
1.56
1.38
5.61
0.36
0.22
0.95
0.17
0.03
-0.01
-0.68
-0.15
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
635.673

> <PUBCHEM_SHAPE_VOLUME>
159.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
