NMPC 1048-Farnesol (3327)
  -OEChem-12162302583D

 42 41  0     0  0  0  0  0  0999 V2000
    3.3039   -2.8119    0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102   -0.4163    1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791    1.9386   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    0.7735    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    1.7948   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957   -0.0984    1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    0.8252   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    0.4556   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034    1.9502    1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049    0.2856    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244   -0.5181   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.1917   -1.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -0.4755    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -1.8228    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8164   -0.0644   -1.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1601   -2.0078   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111   -1.2307    0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -0.7991    2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    1.9297   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706    2.9178   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314    2.5959   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    1.9337    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2824   -0.9619    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185    0.7129    2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848   -0.0556   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325    2.6417    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    1.6010    2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    2.5184    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    1.3535    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906   -0.3843   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    1.1339   -2.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173   -0.3323   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221   -0.2402    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1434   -1.9075    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -2.0594   -0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8711   -0.3570   -1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729    1.0240   -2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439   -0.5100   -2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145   -2.5239   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1866   -2.3303   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294   -2.3629    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782   -2.6700    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 42  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  2  3  0  0  0
  4  9  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 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  3  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  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 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  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
M  END
> <PUBCHEM_COMPOUND_CID>
3327

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.29
11 -0.28
12 0.14
13 -0.29
14 0.42
15 0.14
16 0.14
2 0.14
25 0.15
29 0.15
3 0.14
33 0.15
4 -0.28
42 0.4
5 0.14
6 0.14
7 -0.29
8 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000CFF00000014

> <PUBCHEM_MMFF94_ENERGY>
17.44

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.566

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18202007603552398747
10498660 4 14056990672508956911
10730089 88 17241044288856474055
11045977 3 12679469694091681717
11118852 30 17846498102049358518
11796584 16 17988926703997110167
12173636 292 12396588502017719753
12410352 35 18202279216888948679
12916748 109 14418424329446119785
13083527 12 15912748601150855729
13237642 15 13470684858466853383
13549 16 17749105608323126153
14026960 21 11743836937203894674
14123260 362 12035450545088995693
1420 369 17274832384484072847
14251739 40 18408884057286447574
14251757 17 17024017177449434799
15239154 128 12035722145883171591
15342816 4 18130793386087622916
1798214 20 18413668028162859775
18186145 218 16298111985841012425
200 152 18341897385174408400
20621476 91 14548433861469126183
20626108 58 17203322360174543313
20645477 70 17968106338780688904
20671657 53 18409171021315868653
21069387 34 18408328791071378681
21250096 35 18202560683301831899
21503847 285 9078849488669459674
22959321 60 13470409941778583849
23253445 4 12391509819686715327
23532345 42 16056881346657313344
23557571 272 16127549067845832161
23559900 14 18334575797723100752
23596394 208 17894627088956103779
251288 83 15841549699765940128
31174 14 13470412132665663092
312425 83 17095245847094228294
32948 21 15647049335549500026
339767 52 18342727512322305966
4990 188 17385998503246812785
5161694 15 17095527304906523187
5281201 14 16877952658505188237
573450 72 17561089085845586345
59682541 52 18188750800710443991
76465 3 18060414711950871265
960060 61 18113340816650593414
9882013 296 13901907834117673165

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
10.01
2.27
1.72
4.21
0.79
-0.31
5.61
-3.74
-1.82
0.55
0.72
-0.27
-1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
608.197

> <PUBCHEM_SHAPE_VOLUME>
201.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
