NMPC 059-(trans)-Linalool oxide (pyranoid) (6428300)
  -OEChem-10072302023D

 30 30  0     1  0  0  0  0  0999 V2000
    0.4466    0.8050   -0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546   -0.5989    0.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841    0.7482   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529   -0.4543    0.6585 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2247   -0.3781   -0.2369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8419   -1.7549    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6547   -1.5896    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398    0.8004   -1.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734    2.0502    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -0.6670   -1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880   -0.0641    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.1032    0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978   -0.2915    1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -2.0524   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -2.5693    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   -1.4622    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -2.5114    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    1.5306   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298   -0.1620   -2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980    1.0731   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293    2.9247    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619    2.1571    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543    2.0964    1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317   -1.3831   -1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287   -1.1018   -2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    0.2517   -2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3497   -0.8392    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943    0.1746    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182    1.2478    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303    1.9372    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  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 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6428300

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
3
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
11 -0.29
12 -0.3
2 -0.68
27 0.15
28 0.4
29 0.15
3 0.28
30 0.15
4 0.28
5 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 2 donor
3 3 8 9 hydrophobe
6 1 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0062168C00000002

> <PUBCHEM_MMFF94_ENERGY>
38.7748

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 12473638815396365422
12423570 1 11642005066291028164
13024252 1 11675418700889401870
13380536 237 17607222299865428155
13839132 238 18342184315007478788
14817 1 14824776244517913391
15310529 11 15913058585788037531
15557651 10 17561072657279239538
15775835 57 18041564624490542192
15852999 172 17606375706076941167
16945 1 18263381294331773667
20082192 1 17169284640852411820
20511035 2 17753897112356183843
20645464 45 18343022172911373250
21040471 1 18117853096169413806
23211744 41 18273492368932601410
23402539 116 18270947029383970319
23419403 2 17185839205958842399
2748010 2 18190463761815291983
369184 2 18409439302215868922
5084963 1 17749399096128184930

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.56
1.8
1.28
0.98
0.1
-0.68
0.74
0.72
-0.44
0.39
0.09
0.02
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
467.193

> <PUBCHEM_SHAPE_VOLUME>
140.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
