NMPC 1552-trans-Geranylgeraniol (Geranylgeraniol) (5281365)
  -OEChem-12162311353D

 55 54  0     0  0  0  0  0  0999 V2000
    7.5659    0.3305   -0.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -3.0554    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6776   -2.6265    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -1.9387    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208   -0.5838   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4509    0.4258   -1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954   -0.4575   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166   -1.5599   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358   -1.5204   -0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487   -1.0658   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955    1.8817   -1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474   -1.3172    1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144   -0.0089    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183   -0.4767    0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277    2.0889   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025    1.0471    1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198    2.4561    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2815    0.0166   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3859    1.0156   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219    2.6075    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079    2.7410    1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769   -3.8514    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175   -3.5086   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087   -2.3064    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146   -3.5068    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9976    0.1707   -2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5349    0.3458   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882    0.3248    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765    0.0382   -1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786   -1.6232   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -2.0157   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576   -1.6295    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567   -1.7893   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3862    2.5160   -1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7081    2.2180   -0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866   -0.6284    1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768   -0.7718    1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130   -2.0966    2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8291   -1.4428    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7350   -0.0891    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779    0.2020    1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    1.9129   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879    1.4190    1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573    0.6383    1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809    1.8906    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4635   -0.7703   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5754    1.4760   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1895    1.8174    0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546    3.6430    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012    1.9583    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440    2.3485   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643    2.0380    2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954    2.6664    1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698    3.7563    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2801    0.9894   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 55  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  2  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281365

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
56
160
88
43
68
67
55
176
7
111
130
13
69
59
178
82
45
159
132
81
25
84
47
154
10
179
108
92
148
94
145
102
127
161
18
97
150
101
118
8
115
156
28
100
75
171
131
65
77
48
141
98
37
128
140
62
51
170
168
107
153
20
57
104
165
113
175
49
151
167
44
158
126
149
38
162
177
125
80
33
137
135
95
17
138
70
30
112
66
60
5
96
164
157
85
16
169
64
76
143
117
174
155
23
15
93
42
26
24
114
91
31
52
50
86
129
172
139
72
166
173
61
152
73
41
103
109
1
71
22
180
99
78
146
58
87
163
46
123
34
110
27
11
74
122
21
83
36
89
144
32
14
6
106
9
3
116
142
39
147
105
29
63
119
79
40
136
120
90
53
133
121
134
2
124
12
19
35
54

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.68
10 0.14
11 0.14
12 0.14
13 -0.28
14 0.14
15 -0.29
16 0.14
17 -0.28
18 -0.29
19 0.42
2 0.14
20 0.14
21 0.14
3 0.14
30 0.15
31 0.15
4 -0.28
42 0.15
46 0.15
5 -0.28
55 0.4
6 0.14
7 0.14
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 14 hydrophobe
1 16 hydrophobe
3 17 20 21 hydrophobe
4 2 3 4 8 hydrophobe
4 5 6 11 15 hydrophobe
4 7 9 10 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050965500000004

> <PUBCHEM_MMFF94_ENERGY>
19.7641

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.718

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 18410016562921569562
10454371 7 18340217375217066452
10498660 4 18339350852473961127
10730089 173 18408603669400257486
10759866 29 18041830706146410171
12596602 18 16950280728161342562
13402501 40 18343016726682014233
13403585 85 18336545023158736470
13583140 156 16732990820812188248
14123250 116 17914054201220373817
14251740 79 18342740719119518040
14251757 5 18335702809788823218
14251764 38 18197216945311770334
14251764 75 17837216974191892929
14765038 42 18128551392101421993
14931854 50 18339627959310806813
15183329 4 18409729522511365926
17492 54 18189033358039667437
18336668 15 17968098667547573300
20101258 96 17902516213951414379
20765182 40 18412254052473547066
21236236 1 18341617001530756508
23402539 116 18412822520874823062
23557571 272 18339929315200883390
23559900 14 18341043120933436080
445580 37 18261967323164255996
469060 322 17604450547638239081
59567204 34 18410294744275679036
6299153 45 18042395847509098578
7226269 152 18334856142927778706

> <PUBCHEM_SHAPE_MULTIPOLES>
426.3
13.42
3.46
1.28
25.62
0.29
0.27
4.28
-2.78
-3.91
0.71
-0.97
0.35
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
806.534

> <PUBCHEM_SHAPE_VOLUME>
264.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
