NMPC 664-Beta-Myrcene (31253)
  -OEChem-12012307133D

 26 25  0     0  0  0  0  0  0999 V2000
   -0.1517    0.0761    1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128   -0.7286    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -0.4312    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492    0.2290   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269   -0.6529   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280   -0.4578   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623    1.6580   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    0.4442   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -1.5884   -1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619    1.4515   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    1.1383    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -0.0167    2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405   -1.7801    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365   -0.4125    1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -1.4641    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -0.4714   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389   -1.4947   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543    0.0715   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417    2.2492   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    2.1422   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410    1.7118   -1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    0.4378   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754   -2.4137   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680   -1.5609   -2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726    2.2090   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883    1.5619    1.0338 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
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31253

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
17
56
20
52
48
29
3
21
22
9
26
58
42
10
12
14
18
43
51
31
49
8
53
44
19
13
25
40
45
36
27
4
6
41
55
46
57
32
33
47
2
16
1
39
34
54
28
24
7
23
37
15
11
30
50
59
38
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 -0.3
15 0.15
2 0.14
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.29
4 -0.28
5 -0.14
6 0.14
7 0.14
8 -0.15
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 9 hydrophobe
3 4 6 7 hydrophobe
5 1 2 3 5 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
00007A1500000005

> <PUBCHEM_MMFF94_ENERGY>
10.5491

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.403

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18342742935354160981
13839132 238 17822304469644823820
14390081 3 17894632543474736185
15276787 5 8069761692734954399
15310529 11 18201718427483048383
15775835 57 18341334504130406964
18342897 137 12607126141273721521
20653085 51 18121512258345968377
20711985 344 14979127842951087673
20767249 145 13767913611810072182
21293036 1 17417812906413753504
21947302 44 18187369826478785188
230 275 17240489086997621908
23211744 41 18188507881211725498
23235687 12 18268710519759210789
23402539 116 18115297994481963183
23552423 10 17844820178527547919
23557571 272 18042985318263008715
305870 269 16588296155621675144

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.61
1.52
1.32
1.41
0.29
-0.32
1.16
1.37
-0.41
0.4
-0.1
-0.28
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
382.004

> <PUBCHEM_SHAPE_VOLUME>
130.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
