NMPC 1163-isopiperitone (79036)
  -OEChem-12162301543D

 25 25  0     1  0  0  0  0  0999 V2000
   -0.6414   -2.0803    0.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745    0.3177    0.3984 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0914    1.4436   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    1.4408    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    0.0725    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -1.0245    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    0.2837   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -1.0592   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6889    0.0422   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341    0.4433    1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354    0.1202   -1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223    0.4585    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509    2.4172   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    1.3448   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657    1.8101    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    2.1409   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344   -2.0352   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039    0.5212    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0538    0.5760   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809   -0.9796   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0403   -0.3581    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    1.4047    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530    0.4091    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755    0.0984   -1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6915   -0.0064   -2.1158 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  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 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>
79036

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
6
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.14
11 -0.3
17 0.15
2 0.2
24 0.15
25 0.15
4 0.14
5 -0.28
6 0.49
7 -0.28
8 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 8 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>
13

> <PUBCHEM_CONFORMER_ID>
000134BC00000001

> <PUBCHEM_MMFF94_ENERGY>
11.9471

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18336270063130501097
12932764 1 17749382698027256536
13380535 21 18119542178338025212
14325111 11 18411420617700216984
14993402 34 18410851066492682252
15310529 11 16732699445893233424
15775835 57 18408885122480145005
16945 1 18410006637404823776
17844478 74 17821737121671498901
193761 8 17833553774908869768
21040471 1 18338234967792555632
21501502 16 18121503715486951588
23235685 24 18412545405257905304
23402539 116 18200866293287158124
23402655 69 18193819472079082325
23552423 10 17972033905963148652
23559900 14 18341337773623775708
2748010 2 18122343742544691220
29004967 10 18260834752345169969
5084963 1 18272639173594945925
528886 8 18411697664739621489
63268167 104 18341324500950919433

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.71
1.52
0.9
0.97
0.33
0.12
-0.55
-0.22
0.22
0
-0.72
-0.07
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.32

> <PUBCHEM_SHAPE_VOLUME>
130.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
