NMPC 1634-α-Phellandrene epoxide (527087)
  -OEChem-12162312533D

 27 28  0     1  0  0  0  0  0999 V2000
    2.3220    0.8847    0.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    1.1055   -0.2006 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7797   -0.2414   -0.2087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0993    1.3045    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    0.0546    0.7498 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0531   -1.3316    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -0.0209   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157   -1.2284    0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854   -0.6014   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781   -1.2070   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044    1.2814   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894    1.7195   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240    2.2260    0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717    1.4869    1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225    0.1528    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742   -2.2745    0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335   -0.1680   -1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889   -2.0841    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -1.0422   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853    0.2700   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3621   -1.3289   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4523   -1.1655    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949   -1.2123   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523   -2.1660   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483    1.6118    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223    1.1534   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808    2.0862   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  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
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  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
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
527087

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.3
12 0.1
16 0.15
18 0.15
2 -0.05
3 0.09
4 0.09
5 0.14
6 -0.19
8 -0.29
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 7 10 11 hydrophobe
7 1 2 3 4 5 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00080AEF00000004

> <PUBCHEM_MMFF94_ENERGY>
22.1965

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 17823147730686304205
11206711 2 18261397766828530919
12423570 1 16321756635487887520
12897270 3 18334570278636961959
12932764 1 18335986393720784339
15775835 57 18187086100849495421
16945 1 18335138695825164809
17844478 74 18041857202369085451
18185500 45 17975970969023089691
20201158 50 18341894159601208511
20653085 51 17967827028114301261
21040471 1 18040999552802119218
21922407 69 15482133633796850186
23552423 10 18408040706277084515
23559900 14 18338804412791868910
2748010 2 18411421747281754200
29004967 10 17489305325525865825
369184 2 13614240321988446791
5084963 1 18337682999970198919
528886 8 18260541187088275041

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4
1.57
1.07
1
0.01
0.14
-0.12
1.52
0.32
-0.14
-0.29
-0.09
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
448.433

> <PUBCHEM_SHAPE_VOLUME>
129.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
