NMPC 044-(E)-Phytol (5280435)
  -OEChem-10062319003D

 61 60  0     1  0  0  0  0  0999 V2000
    1.3343    4.3432    1.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -2.9023   -0.5366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0207   -2.7815   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154   -1.1451   -0.0565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6228   -2.4286    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505   -2.2797    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045   -1.5597   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803    0.2180    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7244   -1.5911   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3436   -0.2141   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074   -4.0338    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5602    1.3677   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2420   -1.1192    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632   -0.1169   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8666    2.6861   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6531   -1.0782    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881    1.3102   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502    2.7519   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8757    2.5558   -1.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237    2.9559    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698    3.0614    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894   -3.1744   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -3.7262   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092   -2.0217   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -1.3782   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -1.5233    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868   -3.2310    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874   -3.2339    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4882   -2.1238    1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   -0.7763   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -1.2727    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820    0.4630    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942    0.1406    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -1.9024   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704   -2.3257    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466    0.5228   -0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    0.0825    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318   -3.7629    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204   -4.9442    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519   -4.2855    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762    1.1251   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6398    1.5129   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7032   -0.4483   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6661   -2.1150   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5380   -0.7912    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529   -0.4097   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1562    2.9425    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895    3.4846   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425   -0.8994    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7305   -0.9545    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4144   -2.1217    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446    1.6708    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    1.9933   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    1.3636   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    1.5094   -2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609    3.1792   -2.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695    2.8292   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    3.0721    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890    2.3003    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224    2.9352   -0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060    4.3728    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 61  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 46  1  0  0  0  0
 15 18  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 21  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280435

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
15 0.14
18 -0.28
19 0.14
20 -0.29
21 0.42
58 0.15
61 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 13 hydrophobe
1 19 hydrophobe
3 14 16 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005092B300000001

> <PUBCHEM_MMFF94_ENERGY>
20.4937

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18263662714012194790
12038231 1 16393526161779605640
12596602 18 17022904605163877746
12645989 146 18272371996839450446
13140716 1 18122638399124673891
13402501 40 18411980277756097345
13615921 28 16916794036211767681
14251757 5 18192728936863824182
14251764 38 18048876299537814594
14466204 15 18410569583417128306
14647877 51 18197776811626632712
20765182 40 18338508652363366306
23558518 356 17261023325624304969
3524813 1 18272365390883784627
5047190 48 17260455398273949176
5047190 69 18341602721381682904
6433294 58 18195531617514989412
9543594 6 17907581681168389516
9981440 41 18260552182273904779

> <PUBCHEM_SHAPE_MULTIPOLES>
426.3
10.09
5.86
1.02
9.37
2
-0.12
-1.24
0.13
-0.99
0.93
-0.15
0.52
0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
784.946

> <PUBCHEM_SHAPE_VOLUME>
270.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
