NMPC 022-(2E,6E)-Methyl-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienoate 4 (14059479)
  -OEChem-10062318513D

 45 44  0     1  0  0  0  0  0999 V2000
   -1.1049   -1.4692   -1.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259   -0.5143    0.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023   -0.0404   -1.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336   -1.3777    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549   -0.0800   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -1.5637   -0.2344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7395    1.1830    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    3.1138   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521    1.8217   -0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    2.9231    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -2.8884    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544    1.6508    1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716    2.0848    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328   -4.1515   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    2.6019   -1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -2.9419    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    0.9345    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163    0.0849   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5901   -1.3713    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186   -2.1979   -0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632   -1.4379    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4309   -0.0837   -0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869   -0.0626   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -0.7411    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    3.6448   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689    3.7749    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980    1.3820   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094    2.4747    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997    3.9090    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035    1.9214    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446    2.5191    1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    0.8546    2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -4.2468    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251   -4.1566   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651   -5.0449    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -1.5125   -1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    2.1749   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    3.6926   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    2.4035   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -2.0410    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -3.8893    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    0.5759    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929   -2.1992   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -0.8021   -0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0754   -1.7798    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 36  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14059479

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
269
115
55
147
186
146
152
127
272
159
114
271
236
249
172
212
104
211
5
15
161
228
296
303
61
206
234
165
181
13
182
57
158
202
190
28
66
37
122
183
86
284
43
82
141
71
192
148
178
235
29
299
210
33
27
129
203
65
155
153
264
248
168
80
136
145
176
198
263
289
261
111
250
292
268
45
102
75
59
207
288
89
34
215
273
189
177
255
164
110
81
218
93
74
224
137
100
280
54
197
204
154
217
175
173
254
128
252
171
241
253
194
21
135
96
62
274
6
257
88
298
77
56
285
233
160
281
170
51
9
232
117
23
222
226
259
103
49
258
64
150
240
286
156
179
47
78
2
247
220
277
22
167
180
118
67
166
36
227
84
139
231
300
219
99
229
69
130
239
24
185
40
30
85
106
208
32
191
39
20
213
295
262
92
294
121
196
200
245
91
76
58
35
18
101
68
221
265
95
188
282
50
126
266
4
223
287
44
73
109
301
184
26
7
278
140
87
11
142
79
108
94
42
132
83
17
116
12
238
187
270
70
124
157
256
25
14
293
230
279
205
113
53
283
151
195
242
244
48
63
290
174
216
134
72
214
297
144
131
143
123
267
97
162
19
201
169
41
1
90
246
60
149
119
163
251
133
199
52
209
31
302
243
125
120
193
16
98
291
46
275
8
138
237
38
105
276
10
107
112
225
260

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
10 0.14
11 -0.28
12 0.14
13 -0.28
14 0.14
15 0.14
16 -0.3
17 -0.14
18 0.71
19 0.28
2 -0.43
27 0.15
3 -0.57
36 0.4
40 0.15
41 0.15
42 0.15
5 0.14
6 0.42
7 -0.28
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 15 hydrophobe
1 3 acceptor
4 8 9 10 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00D687D700000003

> <PUBCHEM_MMFF94_ENERGY>
30.0113

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.469

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17766579961955347947
1100329 8 18339357578303335539
12553582 1 17544760487569114817
12592029 89 18337964381238728129
12596599 1 15895355701367434302
13140716 1 18411986857973555961
1420 336 18266176321466632291
14251705 54 16896520386320534611
14251740 79 17766310607841044702
14251757 17 17469849613992971815
14251757 5 18338254703832250830
14765038 42 18200327541158773888
14916288 52 18267021854498391382
15006816 218 17907294351765625818
17977361 122 18336254640140415530
19930381 70 17328860414125099299
20600515 1 18342176644491566488
20905425 154 17909832033250438023
21634736 98 18262524813687242548
23184049 29 18194398020720277550
539174 4 17554346725846471201
57091435 65 17833274112276924786
6438718 38 18059855090697409310

> <PUBCHEM_SHAPE_MULTIPOLES>
373.4
6.04
5
1.16
4.29
2.43
0.1
0.54
-0.82
-1.53
-0.1
0.01
-0.14
-1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
715.019

> <PUBCHEM_SHAPE_VOLUME>
229.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
