NMPC 1422-Piperitone (6987)
  -OEChem-12162310423D

 27 27  0     1  0  0  0  0  0999 V2000
   -0.4879   -2.3306   -0.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152    0.0407   -0.6887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6557    0.4325    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034    1.1652   -1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582    1.4334   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045   -1.2033   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448    0.1693    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538    1.7026    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -0.7088    0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811   -1.0440    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189    0.3430    0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723   -0.2169   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0110    0.6323    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4351    2.0917   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5390    0.8562   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    1.9793    0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797    2.0848   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112    2.5865    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759    1.8947    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144    1.6223   -0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.5579    1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899   -0.3801    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   -1.0610    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959   -1.9448    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539   -0.6080    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814    1.0069    1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    0.7806    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  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  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6987

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
6
4
5
1
2
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.14
11 0.14
2 0.06
24 0.15
5 0.14
6 0.49
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
8

> <PUBCHEM_CONFORMER_ID>
00001B4B00000003

> <PUBCHEM_MMFF94_ENERGY>
15.5963

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18186524297446613657
12251169 10 18187369809183066609
12423570 1 13927548028665711983
13024252 1 15068884331453708636
14128692 85 11386670506121514113
15076042 46 18336556030674638961
15775835 57 17632291246683417601
16945 1 18340208604017667006
18185500 45 17544477912769650535
18534176 82 13829547895783454356
20645464 45 18131627894286310980
20653085 51 14764348296841505728
21028194 46 17989489627742682586
21040471 1 18413395345036769708
241688 4 15386380056520182376
2748010 2 18266464213050545790
5084963 1 17988660591711994573

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.84
1.87
0.99
0.88
0.42
0.04
-0.82
-1.71
-0.53
0.29
-0.05
-0.07
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.757

> <PUBCHEM_SHAPE_VOLUME>
131.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
