NMPC 324-3,7,11,15-Tetramethyl-1,6,10,14-hexadecatetraen-3-ol( (6E,10E)-geranyllinalool) (5365872)
  -OEChem-10152314343D

 55 54  0     1  0  0  0  0  0999 V2000
   -4.6408    0.8913    1.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4374    0.0344    0.0842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3596   -1.0128    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657   -0.4172    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8366   -3.2022    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884   -2.1507    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595   -1.5031    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530   -2.9009   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7692   -0.6690   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0352    0.8392   -1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939   -0.8523    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465   -1.6583    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815    0.4329    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804   -1.8106   -1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874    1.6886   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816   -1.1693   -1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476    1.9563   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404    2.1628   -1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    2.7772    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169    3.5660    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3494    2.9976   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702   -1.5520    1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972   -1.7590   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329    0.2041   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960    0.2500    1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -3.3426    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -4.1612    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   -1.7793    2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435   -2.8501   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935   -3.7478    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1028   -1.2462    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5614    0.0608   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6960   -1.3499   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8844    0.2758   -2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602   -1.3897    1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    0.5823    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3506    0.3211    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308   -2.7255   -1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154   -1.3184   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468   -1.1580   -1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455    1.5942   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450    2.5456    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9018    0.3391    1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169   -2.2296   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492   -0.9221   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8848   -0.5894   -2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735    1.4041   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619    2.8008   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472    2.6335   -2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653    3.4779    2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129    4.6253    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    3.2348    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811    2.4111   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746    4.0530   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219    2.7002    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 18  2  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  2  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5365872

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
98
75
100
51
18
70
28
87
101
25
91
6
23
39
13
29
49
48
57
105
11
33
32
31
17
84
86
10
41
59
53
56
99
94
89
63
95
79
73
52
69
97
21
9
88
58
77
90
3
62
85
40
45
104
42
74
7
67
76
81
93
24
14
71
35
55
12
80
38
36
68
82
65
26
22
102
16
72
50
103
61
44
64
27
66
15
2
5
37
8
83
20
78
92
60
96
19
30
34
54
4
46
47
43

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.68
10 -0.29
11 -0.28
12 -0.29
13 0.14
14 0.14
15 0.14
16 0.14
17 -0.29
18 -0.3
19 -0.28
2 0.42
20 0.14
21 0.14
28 0.15
34 0.15
35 0.15
4 0.14
43 0.4
47 0.15
48 0.15
49 0.15
5 0.14
6 -0.28
7 -0.29
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 14 hydrophobe
1 16 hydrophobe
1 18 hydrophobe
3 19 20 21 hydrophobe
4 11 13 15 17 hydrophobe
4 5 6 8 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051E07000000001

> <PUBCHEM_MMFF94_ENERGY>
27.0207

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.647

> <PUBCHEM_SHAPE_FINGERPRINT>
12100795 323 17901662992463750708
12769317 202 18335130956257459834
13075007 39 17750820885222593241
13402501 40 18333446538761234580
13583140 156 18334022700372201363
14178342 30 17544465814416769304
14251757 17 18115581531106558717
14251764 38 18334859402908599229
15081414 286 18341621382397262096
15238133 3 18040152903807168490
16067690 210 15430324564160175389
16760501 71 18266468616341921481
17093844 170 18410005546947757288
1768 85 18196101151684339985
19930381 70 18409164385706940691
20567600 299 18341885251913136529
20621476 13 18410291402505714306
21475661 188 18187077356090469110
21860390 5 18271533026475008198
23227448 37 18339641260418814159
3014063 31 18337674092603828372
3298306 158 18408879646560652357
474 4 18410856576941556491
508706 21 18040427785740009245
574716 61 18059278938093589815

> <PUBCHEM_SHAPE_MULTIPOLES>
426.3
10.91
4.36
1.2
9.8
1.6
0.14
1.95
0.93
-3.52
-0.37
0.16
0.16
1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
810.232

> <PUBCHEM_SHAPE_VOLUME>
263.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
