NMPC 400-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one O-allyloxime (9601368)
  -OEChem-10152314583D

 36 37  0     1  0  0  0  0  0999 V2000
   -2.1865   -0.0605    0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199   -1.0346   -0.1125 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398    0.9712   -0.0521 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1869   -0.4043    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -1.1960   -0.3905 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9828    0.7700   -1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -0.7147   -1.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969    0.9856    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610   -0.4731   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    2.2089    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837   -0.6106    2.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -0.7490    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610   -0.6862    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5013    0.3406    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5055    0.6528   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -2.2760   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255    0.9554   -1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607    1.4341   -2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828   -0.8093   -2.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658   -1.2701   -2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3224    1.6276   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892    1.2518    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999    2.1778    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    3.1120    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398    2.3128    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889    0.0650    2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -0.4449    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234   -1.6376    2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650   -1.7935    0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387   -0.6226   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060   -0.1193    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328   -1.1549   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4897   -1.4649    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318    0.8566    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2319    1.4080   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6212    0.1663   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  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
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 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
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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>
9601368

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
6
8
2
13
4
3
12
1
10
14
5
9
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.22
13 0.42
14 -0.29
15 -0.3
2 -0.51
34 0.15
35 0.15
36 0.15
5 0.06
8 0.06
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 15 hydrophobe
1 2 acceptor
3 4 11 12 hydrophobe
7 3 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0092815800000007

> <PUBCHEM_MMFF94_ENERGY>
53.8162

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17168150078186756091
11471102 20 18343022189964713365
13922767 16 18411980252244665505
14115302 16 17603878796600801098
14344429 50 18408041810152283924
16945 1 17630916917584019390
18186145 218 17676483956520312923
20233049 118 18334297539370647213
20279233 1 16988844986473338511
20559304 39 18334575694284663187
20645477 70 17846789485794812623
212847 35 18186524280894706341
21452121 103 18342167912527732992
21503847 285 15502380006630009877
23402539 116 17989194945920917359
23402655 69 17989210343716452485
23557571 272 16271927069708141449
3060560 45 17918003792689030084
522135 26 16515686624269350779
5939293 188 18200307844122496137

> <PUBCHEM_SHAPE_MULTIPOLES>
297.84
7.92
1.47
1.38
15.73
0.63
0.08
1.05
-0.52
-1.01
-0.09
-1.22
-0.18
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
617.415

> <PUBCHEM_SHAPE_VOLUME>
178.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
