NMPC 758-(-)-cis-Sabinol (42626427)
  -OEChem-12012309163D

 27 28  0     1  0  0  0  0  0999 V2000
    1.2457   -2.0471   -0.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239    0.4885    0.2057 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5142    0.9826   -0.6516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2206    1.9373    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859   -0.4933    1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129    0.1368   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201    0.2862   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   -0.8680    0.7104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8611   -1.2589   -1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0852    0.1964    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897    0.6397   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742    1.0538   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798    2.3133    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638    2.6711   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118   -1.3767    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    0.0130    2.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    0.8551   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158   -1.0396    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967   -2.0680   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -1.3430   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668   -1.4305   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855   -0.5325    1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0294   -0.0053   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607    1.1884    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155    0.0772    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    1.4986   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248   -2.7645    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 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
M  END
> <PUBCHEM_COMPOUND_CID>
42626427

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
11 -0.3
12 0.1
13 0.1
14 0.1
2 -0.19
25 0.15
26 0.15
27 0.4
3 -0.06
4 -0.2
5 0.09
6 0.09
7 -0.18
8 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 6 9 10 hydrophobe
6 2 3 4 5 7 8 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>
028A6D7B00000001

> <PUBCHEM_MMFF94_ENERGY>
24.8031

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9184523417881361240
12897270 3 18410854360832876988
13024252 1 17967824885184102764
137420 1 12996281857743288713
13839132 238 14130153189422140039
14128692 85 17915174843675484021
14993402 34 18201718449216549149
16945 1 18412255138435842269
18185500 45 18340759403582506439
23235685 24 18040438827636625192
23552423 10 18117275843943358819
241688 4 17682399148446437480
2748010 2 18048875199873004668
29004967 10 18260269641986282025
369184 2 14345793881075537172
4369600 1 18339076102909802544
5084963 1 17170386579273846911
528886 8 18410292544534498490
68250623 7 17977400342729132961

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.61
1.64
1.02
0.43
0.17
0.04
-0.02
-0.39
-0.25
-0.06
0.21
0.18
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
456.224

> <PUBCHEM_SHAPE_VOLUME>
130.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
