NMPC 030-(cis)-Dehydrolinalool oxide (62842)
  -OEChem-10062318543D

 27 26  0     1  0  0  0  0  0999 V2000
    2.3596    1.2012    0.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225    0.6960   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244    0.4407   -0.1627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4722    0.3783    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417    0.8936   -1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069    0.7270    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -0.0636   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867   -0.9869    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742    0.3452   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -1.4822   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -2.1494    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859    0.1176   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851    1.7573   -0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524    0.9686    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746   -0.6674    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149    0.7365   -1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097    1.9668   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    0.3514   -2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878    1.7477    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3187    1.0751    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032    0.2748   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4606    1.3772    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9640   -0.3025    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691   -1.7365   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -2.1782    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -1.6666   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -3.1804    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  3  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
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62842

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
31
19
24
13
9
36
35
18
21
27
20
26
12
32
17
2
37
16
23
38
15
30
14
34
39
29
6
33
1
28
22
10
25
8
4
5
7
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 0.14
11 -0.18
19 0.15
20 0.4
27 0.18
3 0.48
4 0.14
6 -0.29
7 -0.28
8 -0.2
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 11 hydrophobe
3 7 9 10 hydrophobe

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000F57A00000003

> <PUBCHEM_MMFF94_ENERGY>
13.3593

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15626220213011112353
10922523 26 18114174190766944677
12616999 72 18041289853836474351
12932764 1 18271814527063149593
14144814 61 18201725037553819977
14325111 11 18410855464913726545
14350558 41 18341331089478425634
15775835 57 18411143549491788471
18186145 218 18131918156782199977
18342897 55 17897175821423403948
18619055 16 18410291398126377023
20201158 50 18187649067903982898
20279233 1 18272085037051436257
20523700 14 18337114552648685975
20645476 183 18337399347862184463
20645477 70 18335138648849965567
20653085 51 17603868845673285645
20711985 344 17201945655367809497
20711985 365 18191866721625595253
21499 59 17897461703126328564
22169311 21 18411125957585188811
23532345 88 18113617850604862990
23552423 10 18261395520328688795
23598291 2 18194700171426880052
3248919 1 17894348908166386025
581208 293 18334292084814675314
8030462 33 18340780281313128209

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.45
1.64
0.98
4.79
0.94
-0.08
0.34
-0.97
-1.15
0
-0.44
-0.25
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
413.781

> <PUBCHEM_SHAPE_VOLUME>
138

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
