NMPC 326-3,7,11-Tridecatrienoic acid, 4,8,12-trimethyl-, methyl ester, (Z, E)- (5366028)
  -OEChem-10152314353D

 47 46  0     0  0  0  0  0  0999 V2000
   -5.9311    0.1890    0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189    1.3085    0.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599   -1.8042   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6060   -1.1850    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524   -0.5757   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499   -1.5770    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268   -1.4814   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996    0.2727    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -0.8653   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451   -2.0598    1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507    1.2590   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511   -0.2465   -1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625   -1.8927    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468    2.1772   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356   -0.4559   -1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706    3.0594   -1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244    2.4329    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5916    0.4609   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7006    0.9839    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   -2.1368   -1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827   -2.6579   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234   -1.3564   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265   -1.8540    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468    0.2511   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712   -0.2264    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569   -1.1040   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    0.4135    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    0.4572    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686   -2.1646    1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076   -3.0316    1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927   -1.3532    2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786    1.1892   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0989    0.5022   -1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -1.7687    1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149   -1.8197    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -2.9030    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929   -1.4954   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349   -0.2218   -2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853    4.1124   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    2.8496   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861    2.9115   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494    3.4682    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125    1.7873    2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449    2.2773    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6337    2.0415    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7447    0.6682    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3565    0.8260    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  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
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5366028

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
14
81
219
201
259
89
35
295
300
283
212
235
245
276
207
153
18
24
210
174
231
109
101
277
241
71
50
215
194
34
5
217
171
242
75
257
164
51
148
65
180
144
230
103
113
291
192
84
284
292
252
19
9
98
27
294
99
111
264
169
38
147
52
224
158
189
25
289
290
183
173
120
285
87
191
233
167
112
125
68
182
110
74
202
301
246
208
129
136
86
42
59
218
30
178
40
298
254
37
214
248
139
263
6
265
282
118
123
199
122
143
206
91
287
299
49
70
223
154
58
146
100
149
281
29
26
106
200
80
45
297
278
23
73
31
126
258
82
104
187
17
16
176
96
142
186
165
130
60
12
10
151
94
198
175
72
177
150
286
131
56
205
77
266
8
226
247
43
20
117
262
196
253
21
4
93
155
67
234
132
161
228
163
268
134
7
220
236
15
66
193
39
170
296
251
160
11
69
137
121
2
204
32
97
209
57
55
279
36
53
133
261
157
250
47
62
293
256
195
243
141
1
184
181
213
172
225
44
185
190
152
216
124
115
203
244
107
127
64
162
41
3
46
238
255
272
92
270
95
275
269
188
179
211
116
79
140
240
90
114
48
61
197
76
135
222
221
237
273
274
138
156
166
105
227
63
83
280
232
33
28
13
108
145
102
159
119
267
288
229
128
22
78
54
271
249
85
168
88
239
260

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 0.14
11 -0.29
12 -0.29
13 0.14
14 -0.28
15 0.2
16 0.14
17 0.14
18 0.66
19 0.28
2 -0.57
26 0.15
3 0.14
32 0.15
33 0.15
4 0.14
5 0.14
6 -0.28
7 -0.29
8 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0051E10C0000000E

> <PUBCHEM_MMFF94_ENERGY>
18.7898

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.461

> <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 17822289033812535060
11045977 3 18113907065002098531
11595378 159 15791996875112275485
11724838 91 18341888623615301911
12633257 1 17750497616077198472
13533116 47 17896036551020157515
14251764 38 18264209278063624191
14251764 75 18193563500054062148
14429380 56 18338222818195349717
14464042 87 17775290434520076336
16760501 71 18336553797782216321
17810953 82 18341613745872030956
17834072 32 18341330080193130126
21033648 29 17386270039700882285
21285901 2 12463576157687455050
21315764 119 16343714204880470692
21503847 285 18410857659837394978
23559900 14 18130507448725035094
338550 245 18339086990552392217
474 4 18410572898572412398
5104073 3 18261669375975680435
543358 83 18341895182177867386

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
13.66
2.92
1.2
19.61
1.48
-0.17
4.94
-2.56
-3.69
-0.22
-0.11
0.06
-0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
720.951

> <PUBCHEM_SHAPE_VOLUME>
234.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
