NMPC 189-2,6,10,14,18-pentamethyl-2,6,10,14,18-Eicosapentaene (5366013)
  -OEChem-10102317113D

 67 66  0     0  0  0  0  0  0999 V2000
    3.1929   -2.8190   -1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504   -2.3088    1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -2.2141   -0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428   -1.7072   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690   -2.3192   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124   -1.9255    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752   -2.6923   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387    0.3839    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2023    1.1380    1.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044   -0.9033    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5944   -0.2445    1.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609   -0.6843    1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2197    0.1599    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246    2.3206    1.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105   -1.3091   -2.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851   -3.0530    0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    1.1918   -0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002    1.2887   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908    1.9518    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    2.4715    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885    2.6064    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9550    1.0772   -1.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0606    1.9644   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422    3.5663   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2425    2.0596   -2.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -3.4061   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925   -3.5124   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848   -1.6514    1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -3.3215    1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268   -2.8452   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265   -1.1791   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111   -1.0690   -1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2311   -2.1834   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -3.4397    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298    0.4396    2.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667    1.5004    2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -1.4485    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348    0.5992    2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2068   -1.0219    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222    0.0984    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2846   -0.7249   -0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2578    0.4703    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    3.1341    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529    2.7054    2.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552   -1.2256   -2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -1.6000   -3.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656   -0.3186   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283   -3.5870   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6285   -3.7646    1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271   -2.7452    0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7787    1.8959   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705    0.5793   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654    1.7652   -1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    1.1672    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4842    2.8268    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197    3.4492   -0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7800    2.5782    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0380    0.0821   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    1.1701    0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939    2.7774   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    1.5608   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117    3.9445   -0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641    3.2039   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517    4.4164   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404    2.2665   -3.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877    1.6319   -2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199    3.0070   -2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3  7  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 18  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 19  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  2  0  0  0  0
 19 54  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 25  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5366013

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
143
76
58
32
82
111
397
28
9
141
211
107
15
40
81
266
262
165
228
14
87
181
176
267
103
131
349
49
350
17
182
191
196
320
56
233
130
92
168
327
356
89
70
172
364
227
30
147
216
222
179
330
220
371
163
261
338
351
212
125
188
269
174
271
149
275
231
242
369
6
11
170
44
379
85
235
153
282
67
372
200
109
62
134
158
77
264
16
37
292
42
178
368
29
279
215
283
104
192
202
119
166
309
95
352
123
343
195
55
265
99
394
296
194
60
65
113
106
226
374
363
94
302
307
217
205
139
335
355
224
52
354
35
39
323
299
273
298
257
326
207
118
97
53
333
360
25
84
177
171
259
290
142
313
272
12
148
193
300
13
382
68
124
173
61
88
24
23
138
391
218
301
110
120
305
247
377
221
73
236
38
304
244
66
151
5
128
325
160
164
252
239
245
36
54
90
51
154
276
96
308
146
71
186
156
246
206
237
210
64
213
254
201
286
284
132
10
175
291
225
105
83
310
312
332
288
20
133
318
187
33
294
203
248
280
255
63
169
375
180
316
189
116
314
114
389
8
229
4
86
293
344
366
278
50
209
155
328
112
18
348
240
214
161
260
393
157
263
319
353
199
311
268
121
127
295
241
219
190
297
185
347
167
144
376
45
277
315
386
150
208
340
198
41
140
322
378
365
303
258
57
250
388
256
162
115
31
129
345
93
69
234
184
359
346
19
274
287
337
1
91
251
126
285
232
223
331
384
289
204
249
78
230
270
101
367
243
152
383
108
135
22
362
336
75
306
339
387
48
357
100
390
98
334
329
370
122
197
7
159
381
358
59
183
342
21
46
361
47
324
145
395
72
80
238
281
26
43
341
137
392
102
317
253
321
136
117
373
396
74
385
3
27
380
34
79

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 0.14
10 -0.29
11 0.14
12 -0.29
13 0.14
14 0.14
15 0.14
16 0.14
17 0.14
18 -0.28
19 -0.29
2 0.14
20 -0.28
21 0.14
22 -0.29
23 0.14
24 0.14
25 0.14
3 0.14
34 0.15
37 0.15
4 0.14
40 0.15
5 -0.28
54 0.15
58 0.15
6 -0.28
7 -0.29
8 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 15 hydrophobe
1 16 hydrophobe
1 17 hydrophobe
1 21 hydrophobe
1 25 hydrophobe
3 20 23 24 hydrophobe
4 1 4 5 10 hydrophobe
4 11 12 13 18 hydrophobe
4 2 3 6 7 hydrophobe
4 8 9 14 19 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051E0FD00000002

> <PUBCHEM_MMFF94_ENERGY>
22.9277

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.825

> <PUBCHEM_SHAPE_FINGERPRINT>
11112241 14 17845635062493257529
11595378 159 16660078901975808839
12100795 323 18192427700025536533
12422481 6 18269814541830655354
12596602 18 15141259753235382623
13402501 40 18409450254229499261
14251757 17 18337392643333520985
14251764 38 18338234968135446997
144659 178 18338811000354536936
15475509 84 17975130938488813986
15721738 202 17416942068004717807
16067690 210 17022625290444933957
17093844 170 18411698747446166936
17921350 177 18187910803427278864
20554085 129 17170375344488922373
20764821 26 18262250992294566597
21475661 188 18410291449502863770
238918 7 18340755005615077776
328310 1195 18272930496757826914
3459 110 18340205301578538071
445580 2 18411132502925521782
508706 21 18259981587541777535
550186 83 17822284661504159432
574716 61 17346586461799383703
57828716 16 14996290215519926865

> <PUBCHEM_SHAPE_MULTIPOLES>
514.49
11.84
4.55
2.05
3.79
0.02
-0.56
-2.72
1.38
-0.61
-0.47
0.48
-0.42
3.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
975.231

> <PUBCHEM_SHAPE_VOLUME>
315.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
