NMPC 1202-Linalool (beta-Linalool) (6549)
  -OEChem-12162304543D

 29 28  0     1  0  0  0  0  0999 V2000
    2.5076   -0.9774   -1.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830   -0.4122   -0.2342 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3689   -0.7150   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866   -0.1797    0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075   -1.1429    0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    1.0800   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254   -0.5861    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016    0.0890    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3257   -0.3726   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6098    1.4061   -0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410    1.8107    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094   -0.3150   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328   -1.8028   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903    0.9060    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374   -0.5931    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879   -2.2162    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010   -1.0598    0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -0.7622    1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142    1.6101   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827   -1.5444    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069   -0.5717   -2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5922   -0.5032   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0055    0.3604    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4864   -1.3298    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266    2.2142   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5505    1.6655   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756    1.3876   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549    2.8790    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104    1.3791    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  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 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  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 11  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 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
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6549

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 -0.3
19 0.15
2 0.42
20 0.15
21 0.4
28 0.15
29 0.15
4 0.14
6 -0.29
7 -0.29
8 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 11 hydrophobe
3 8 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>
0000199500000007

> <PUBCHEM_MMFF94_ENERGY>
16.2723

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18410008814969151665
12616999 72 17561084751791022415
12932764 1 18261119555969079259
14325111 11 18333730213114297201
14344429 50 18408603643672800986
14390081 3 18259703397972234169
15775835 57 18201156675540886829
17041 50 18269282270269465972
170605 34 18341050834509674032
18186145 218 18408889503705508969
19973954 147 18335424547368625989
20606313 2 18341893021419258793
20645477 70 18272653433124038087
20653085 51 18341340976857027713
20671657 53 17987533506710878110
21524375 3 17981886655635610376
21947302 44 18408321116054744976
22096605 113 18342454902052196633
230 275 18041283244008432124
23557571 272 18190754217853435859
3248919 1 17775287144812296067
57812782 119 18333728001084898387
8030462 33 17822018583652446963

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.67
1.51
1.02
4.8
0.57
0.11
0.69
0.18
-0.96
-0.08
-0.54
-0.15
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
410.188

> <PUBCHEM_SHAPE_VOLUME>
139.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
