NMPC 1408-Phytol acetate (637195)
  -OEChem-12162310383D

 66 65  0     1  0  0  0  0  0999 V2000
    2.7781   -2.8018   -0.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4274   -1.2120   -0.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938    3.1274    0.3583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9577    2.2403    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4223   -0.5630   -0.0775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1955    1.5382   -1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4387    0.6373   -1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047    2.2989    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643   -1.4358   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727    3.1111    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    2.2238    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    4.2844   -0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679   -2.6053    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7128   -1.3699   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581    2.9271    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797   -3.4119    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227    4.0927   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390    1.9564    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501   -2.6908    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2472   -2.1844    2.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436   -2.5187   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -1.8511   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0662   -2.3450   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9997   -3.4478   -1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762    3.5685    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353    2.8540    0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801    1.4917    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4266   -0.1776    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416    2.2985   -1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185    0.9624   -1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3188    1.2577   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5728    0.2612   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308    1.4508    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563    1.8784   -0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353   -1.8205   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   -0.8110   -0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    3.9220   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    3.5644    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116    1.3828    1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551    1.7855   -0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159    5.0447   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485    4.7801   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220    3.9407   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9162   -3.2854    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106   -2.2310    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8284   -2.1299    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5912   -0.7179   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7268   -1.8705   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950    3.3460    1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224   -3.8494   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -4.2697    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761    4.8839   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015    4.5428   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106    3.7596   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5649    2.4666    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730    1.1416    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859    1.5208   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838   -1.3135    2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081   -2.9635    2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827   -1.8975    2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -2.9166   -1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923   -1.0285   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0121   -1.4372    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225   -4.2735   -0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0276   -3.0740   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623   -3.7872   -2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 16  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 49  1  0  0  0  0
 16 19  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 55  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 22  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 24  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
637195

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
150
42
90
40
69
13
110
122
114
5
16
117
127
146
24
145
102
137
124
96
71
95
140
92
98
113
47
80
31
39
26
93
83
119
85
62
43
30
118
135
88
55
89
49
148
57
74
82
125
105
23
32
2
7
129
141
56
28
46
133
131
37
138
44
50
72
70
19
52
109
81
128
100
84
33
107
99
147
8
76
38
78
64
132
91
121
126
35
18
134
17
67
66
20
115
14
59
139
103
45
94
111
25
97
3
29
112
144
53
101
65
6
86
87
15
11
108
75
36
104
48
79
54
21
4
116
120
58
61
51
41
63
27
149
142
130
123
143
12
136
68
106
73
77
9
10
34
60

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
16 0.14
19 -0.28
2 -0.57
20 0.14
21 -0.29
22 0.42
23 0.66
24 0.06
61 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 20 hydrophobe
3 15 17 18 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0009B90B00000001

> <PUBCHEM_MMFF94_ENERGY>
23.9473

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
10864689 126 17618786856182603428
1100329 8 18124320402094833345
13402501 40 18193837278527752425
14251757 17 18410290319899876842
14251764 38 18410290324279136160
144659 178 18335145323208493356
14466204 15 17906732862370266616
14647877 51 18412544306110183360
20642791 35 18265607698700124301
20721686 56 18410012181986414371
20764821 26 18337680835327806772
21344244 246 18197203966559295575
23559900 14 18268978813529561789
238918 7 18127400379552123176
325973 47 18411419518547447684
373842 8 18411410714444486586
463206 1 18050856511611206508
532947 4 18337379553022269303
59755656 215 18339081613168259772
6433294 58 18412263965021007436

> <PUBCHEM_SHAPE_MULTIPOLES>
482.17
10.72
7.15
1.1
1.45
2.35
0.26
-2.3
-2.48
5.11
-0.22
-0.05
-0.48
2.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
897.971

> <PUBCHEM_SHAPE_VOLUME>
302.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
