NMPC 465-6-camphenone (14088350)
  -OEChem-11112300533D

 25 26  0     1  0  0  0  0  0999 V2000
    2.4812    1.0012   -0.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036    0.6196    0.8506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8384    0.7279    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599   -1.5229    0.2519 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3926   -0.7443    1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084   -0.7394   -0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353   -1.1986   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102    0.2474   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725    1.2057    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498    1.6752   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135   -1.2718   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632    1.4543    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253   -2.5911    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373   -0.8158    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169   -1.0436    2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939   -1.2811   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -1.7856   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218    1.2784    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407    0.5322    1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474    2.1981    1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214    2.6725   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522    1.3162   -1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245    1.7849   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247   -0.6568   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418   -2.3340   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14088350

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
11 -0.3
2 0.06
24 0.15
25 0.15
3 0.14
4 0.14
6 -0.28
7 0.06
8 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 3 9 10 hydrophobe
7 2 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00D6F89E00000001

> <PUBCHEM_MMFF94_ENERGY>
36.6526

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16320895309951272242
13024252 1 14274570898078096684
137420 1 13167190722532849858
14120999 15 18117268379532921821
15557651 10 17684121013472262492
16945 1 18058451078514727178
21040471 1 17915452792563133449
21922407 69 17604691297096764899
23552423 10 18339641148701977246
241688 4 18408317791623275329
29004967 10 14979678848669218338
369184 2 16299225903189889180
5084963 1 18263062414532173042
528886 8 18268709591977956455
68250623 7 18269009625545412843

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.45
1.76
1.28
0.2
0.1
-0.23
-0.35
0.4
-0.34
0.35
-0.19
-0.07
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.764

> <PUBCHEM_SHAPE_VOLUME>
129.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
