NMPC 054-(E,E)-Methyl-farnesoate 1 (5275508)
  -OEChem-10072302013D

 44 43  0     0  0  0  0  0  0999 V2000
    4.9503    1.2189   -0.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344   -0.8088    0.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569   -1.2771   -0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983   -1.5838   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -1.4366   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396    0.0359    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -0.3256   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -1.2060   -1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898   -0.5216    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240   -2.3335    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8883    1.2332   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644    2.0521    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -1.7749    0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    0.3214   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429    3.2359   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872    1.8092    1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130    0.1351    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3743    1.2260   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198   -1.2340   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7797   -2.1070   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326   -2.4317   -0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831   -1.4530   -1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252   -0.0460    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6964    0.1739   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    0.6463   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867   -0.2792    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179   -0.6468   -1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -2.4285    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402   -3.3443    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049   -1.8247    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0492    1.4502   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922   -1.5568    1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473   -2.4996    0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692   -2.2626    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    1.2249   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180    4.1495    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906    3.3807   -1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    3.0976   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748    0.7869    2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289    1.9980    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821    2.4931    2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6459    1.2228    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8121    0.3652   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7585    2.1413   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5275508

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
106
92
11
146
27
105
189
8
72
185
40
15
158
14
143
166
23
62
25
108
119
174
54
87
91
204
183
88
181
178
152
78
159
171
137
139
192
179
118
123
1
31
84
144
218
170
98
35
3
18
180
173
101
81
4
217
145
73
19
69
136
150
163
121
111
154
24
151
113
200
116
56
74
82
7
122
147
215
83
220
102
112
177
214
99
107
13
86
55
222
203
195
52
50
156
184
58
65
32
85
29
140
21
68
66
93
120
77
34
191
207
133
216
135
148
96
223
175
212
129
100
51
28
141
94
198
160
157
39
10
153
210
48
208
138
126
43
67
117
76
187
59
110
125
6
60
75
209
142
104
206
90
103
199
37
80
20
196
42
176
221
197
16
61
89
182
131
109
202
97
188
49
224
219
12
63
41
17
194
193
47
155
149
127
162
79
46
114
33
5
124
213
71
205
172
36
64
134
168
45
201
165
161
95
128
190
70
169
38
53
186
2
44
115
130
164
132
30
211
57
167
26
22
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 0.14
11 -0.29
12 -0.28
13 0.14
14 -0.14
15 0.14
16 0.14
17 0.71
18 0.28
2 -0.57
27 0.15
3 0.14
31 0.15
35 0.15
4 -0.28
5 0.14
6 0.14
7 0.14
8 -0.29
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
00507F740000006A

> <PUBCHEM_MMFF94_ENERGY>
28.0156

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.462

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18341885342281549227
10615611 76 17896625962330399756
10730089 173 18342459257528959796
10759866 29 18339640031999755570
11595378 159 18115005460175800176
12107183 9 17759231904240780242
12596602 18 17603583036741991587
13897977 58 18411699898323004021
14251752 14 18201723942964926534
14251764 75 17909838630711692873
14573314 32 17917720080355962054
17834072 32 18194965128371333685
17844677 252 18339368560581937534
20603629 256 16588850270896148634
23402539 116 18342449370857278967
23557571 272 17988646332943182047
441001 317 18412545431265144304
445580 37 18337965579655975012
5104073 3 18261103081023022194

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
12.23
2.86
1.07
17.78
1.38
0.25
4.26
-0.58
-2.95
0.24
-0.54
-0.05
-0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
684.307

> <PUBCHEM_SHAPE_VOLUME>
220.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
