NMPC 1207-L-isopulegol (170833)
  -OEChem-12162304563D

 29 29  0     1  0  0  0  0  0999 V2000
    0.6448    2.2205    0.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -0.1880    0.3527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2217   -0.1799   -0.3214 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0107    1.0316   -0.3070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4804    1.1128    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -1.4805    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -1.3822    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -0.3188   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6958   -0.0803    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283   -0.2308    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665   -0.5044   -1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382   -0.0441    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -0.3257   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128    1.0101   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250    1.9645   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994    1.3406    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -2.3247    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040   -1.7228   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -2.3081    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735   -1.3020    1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756    0.7609   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2331   -0.9926   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154    0.0663    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489    2.2386   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574    0.7365    1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623   -1.0246    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -0.3345    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -0.5973   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373   -0.5666   -2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  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
  5 15  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 10  1  0  0  0  0
  8 11  2  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 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
170833

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 -0.3
2 0.14
24 0.4
28 0.15
29 0.15
4 0.28
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00029B5100000001

> <PUBCHEM_MMFF94_ENERGY>
17.2546

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18186798080168604266
10219947 1 18343581841367439979
10353120 184 18409737239897190205
10857977 72 18341040865653164288
11062470 55 15554727780855946563
11206711 2 18334854974949992741
12032990 46 18410581660485219691
15310529 11 16515406269936232575
15775835 57 17749395887792733886
16945 1 18409733954236750003
193761 8 17833269005702812075
20201158 50 18342457045124878158
20511035 2 18120378915112900799
20645476 183 17458922516521343246
21040471 1 18120657933326048540
21293036 1 18334867124963924087
21501502 16 18122340452409838439
22802520 49 17770791117080347798
23235685 24 18409444769899212079
23380061 330 18340475729603606663
23402539 116 18199450139052731894
23402655 69 18121196720743490405
23552423 10 17825956102242340525
2748010 2 18120375616741580151
29004967 10 16988841666194385330
5084963 1 18060425715767788427
53812653 166 18340759339353273409
53812654 25 18335412470010026538
81228 2 18268440022635071624

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.74
1.58
0.92
0.99
0.5
0.12
-0.64
-0.21
0.18
-0.08
-0.7
-0.1
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
431.124

> <PUBCHEM_SHAPE_VOLUME>
133

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
