NMPC 204-2,6-Dimethyl-2,6-undecadien-10-ol (103851)
  -OEChem-10132317003D

 38 37  0     1  0  0  0  0  0999 V2000
   -4.4152    1.6204    0.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9865   -0.2921    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962    0.5314    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935    0.5009   -0.3767 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3972   -1.9174    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136   -1.0505    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702   -0.3148    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206   -1.5107    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4689   -0.3258   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344   -1.0848   -1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1593   -0.1015    0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189    0.8964   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309    2.2435    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555    0.8051   -1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198   -1.1522   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283   -0.6980    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450    1.3680    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.9858   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625    0.8987   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -2.9597    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169   -1.8999    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945   -0.3400    1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614   -1.6903   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245   -2.1803    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7587   -0.7056    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3001    0.2914   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440   -1.1743   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -2.1127   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -0.4715   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198   -0.7388   -1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372    0.0991    1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219    1.2817    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413    2.2780    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849    2.4935    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146    3.0173    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513   -0.1796   -1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    1.5244   -2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    1.0429   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  3  0  0  0
  6 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  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 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
103851

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.14
11 -0.29
12 -0.28
13 0.14
14 0.14
22 0.15
3 0.14
31 0.15
32 0.4
4 0.28
5 0.14
6 -0.28
7 -0.29
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 10 hydrophobe
3 12 13 14 hydrophobe
4 5 6 8 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000195AB0000000C

> <PUBCHEM_MMFF94_ENERGY>
12.4119

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.39

> <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 17418093256067094421
12616999 72 17418093195869045735
12633257 1 16153981469554501624
13675066 3 12179838424780558563
14123255 52 18339078315097495984
14251732 16 18409451419194343411
14251764 38 17313657145009923045
14251764 75 17316792037170577100
14252887 29 9223234035914663996
14415576 193 18341894026504630155
14528608 73 18413105078483693165
14774955 27 17822577217200795964
15239154 128 18341892957432540849
15342168 16 17823139080801512180
15775835 57 18341330084920120104
15885798 251 9439411228337823155
17834072 14 16588022386159204541
17834072 33 18413100672174256063
18186145 218 17967814890621222651
20645477 70 18338797810266877650
22959321 54 18411700997787470968
22959321 60 18040720315440138002
23253445 4 13335019460437473796
23559900 14 18266734684358688483
23590187 173 18343015588716206104
3060560 45 17775568628690022070
31174 14 17313934226498586250
4072396 5 13912312470129042507
42 15 8286198357708086587
43658 37 18270394022659777456
44154327 71 17822580498956723756
449060 62 18261115158001474916
474 4 17967256420265696676
4990 188 14764624209635276631
548570 60 18040433304303407837
633830 44 18412544305788579718
81539 233 18333449837470203974
94968 8 11240004464560605744

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
10.59
1.88
1.12
10.32
0.19
0.41
5.08
1.06
-1.72
-0.31
-0.73
-0.02
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
523.192

> <PUBCHEM_SHAPE_VOLUME>
178.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
