NMPC 1555-trans-p-Mentha-1(7),8-dien-2-ol (6428442)
  -OEChem-12162311363D

 27 27  0     1  0  0  0  0  0999 V2000
    1.5455    1.9206   -0.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    0.1205   -0.2833 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0583    0.7999    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2162   -1.2220   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256    0.9621    0.4970 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2603   -1.0640   -1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126   -0.3534    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857   -0.0770    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083    0.6243   -0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116   -0.8735    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326   -0.8376    1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154    0.7764   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313    0.2218    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    1.7884    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526   -1.6588   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892   -1.9475    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542    1.3671    1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481   -0.4866   -1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880   -2.0529   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440    1.7066   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421    0.2843   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3295    0.4350   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338   -0.3553    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143   -1.8280    0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    2.0174   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -0.9706    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990   -1.3477    1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  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 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6428442

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
21
10
9
12
8
2
13
19
15
16
20
4
14
11
3
18
6
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.3
11 -0.3
2 0.14
23 0.15
24 0.15
25 0.4
26 0.15
27 0.15
5 0.42
6 0.14
7 -0.28
8 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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>
2

> <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>
0062171A00000001

> <PUBCHEM_MMFF94_ENERGY>
15.9795

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18130783434838321490
124424 183 18188199905980862583
12716758 59 17458343039944606553
12932764 1 18041011664784084083
14993402 34 18343865511436267124
15219456 202 18260268589835384409
15310529 11 18114186392378700613
15775835 57 17775279516934573429
16945 1 18060143128178302734
19973954 147 18259988205886102389
20201158 50 18340204094486791303
20511035 2 18057030522745775110
20653091 64 18336276703382010536
20711985 344 17762911961073941732
21040471 1 17916020359585279268
21130352 189 18334848398848770541
21501502 16 18268149949371035511
23235685 24 17989203750619698190
23402539 116 18188193313939267253
241688 4 17624437289186937650
2748010 2 17843399832826650742
29004967 10 18343026557777693866
3248919 1 18202291298868984683
5084963 1 18272362113892062307
528862 383 18338519771532457480

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.62
1.43
1.08
1.49
0.3
-0.08
-0.38
-0.44
-0.58
0.2
0.26
-0.12
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
436.649

> <PUBCHEM_SHAPE_VOLUME>
131

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
