NMPC 055-(E,E)-α-farnesene (α-farnesene) (farnesene) (5281516)
  -OEChem-10072302013D

 39 38  0     0  0  0  0  0  0999 V2000
    1.5567    1.9590   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514    1.5541   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    0.8388   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1804    0.4154    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    0.5468    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369   -0.6541    1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    0.2065   -1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366   -0.6514    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212   -0.0712    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -1.5158    1.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334   -1.2531   -1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151   -0.3903    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053   -1.4419   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    0.3177    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9832    0.1394   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384    2.3679    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    2.7791   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950    1.2251   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    2.4528   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    0.9168    1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004    0.8633    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417   -1.4301    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467   -1.1628    2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632   -0.2754   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    0.9704   -2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858   -0.5381   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195    0.6926    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665   -2.4768    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691   -1.0535    2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8329   -1.7049    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699   -2.1922   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906   -0.6097   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1592   -1.4694   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683   -2.2158   -0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433   -1.9571   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6377   -0.9935   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570    1.0705    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8729    0.7317   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0323   -0.5798   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  2  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 27  1  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 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  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 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281516

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 0.14
10 0.14
11 0.14
12 -0.14
13 0.14
14 -0.15
15 -0.3
2 0.14
20 0.15
21 0.15
27 0.15
3 -0.28
37 0.15
38 0.15
39 0.15
4 -0.29
5 -0.29
6 0.28
7 0.14
8 -0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 15 hydrophobe
1 7 hydrophobe
3 8 10 11 hydrophobe
4 1 2 3 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
005096EC00000001

> <PUBCHEM_MMFF94_ENERGY>
17.4843

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.395

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 13901908929308239213
11796584 16 18343865532579339623
11858739 19 17989209213659784991
12670545 2 18334295349238182066
12916748 109 13118002197121386246
13167823 11 18341894147001247175
13533116 47 16271653286812448014
13544592 145 17458344147935444672
13897977 58 12107787406854506019
14251717 144 18412267233459516610
14251752 14 16298380228608799530
14366163 111 13912612671078663886
14573314 32 17821726117812280053
14787075 74 12175610785418270923
15183329 4 18410012096656540085
15239154 128 11530475649077120343
15531645 54 17967249776241446585
15880784 105 11599734977859633533
17349148 13 17346891047842217477
17834072 14 18202569487868900095
17834072 8 18040718060761512257
18186145 218 17095517448109728633
18222031 100 18272941488254026366
20369508 70 18259982678542468664
20621476 91 14763763335217849863
20645477 70 18336272327010763258
20832881 197 18186800249332940760
21354914 41 18040154024513798097
21354914 88 18343304747336362664
21652331 79 11674876714692841415
21728266 224 17203600519478777831
22079108 93 8934992659914123477
2215653 11 18113337500783028483
22854114 59 11167945753187505329
23402539 116 17989204824826135793
23557571 272 15553907519238061065
23559900 14 17988360481072868016
300161 21 18271242828261378744
32948 21 17313101930096850164
4072396 5 17060339604460701461
5207 123 18340211778309780718
522135 26 17821730546224177400
5374978 207 14549022065603400546
573450 72 17846502530249616163
59682541 35 11815598801311095007
59682541 52 18042107822390899599
6333272 397 13039187000814523752
633830 44 17604143839322534129
8988823 20 17632848742218257824
960060 61 18113627789443918630
9882013 296 12175626165548451851
9971528 1 18334572477581524816

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
12.3
1.59
1.26
7.55
0.21
0.13
-3.55
0.86
-1.65
0.15
-0.39
-0.32
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
581.361

> <PUBCHEM_SHAPE_VOLUME>
193.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
