NMPC 459-6,11-Dimethyl-2,6,10-dodecatrien-1-ol (549641)
  -OEChem-11112300513D

 39 38  0     0  0  0  0  0  0999 V2000
   -2.7161   -3.3429   -0.8117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    2.0677    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    2.1498    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    1.9754   -0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    0.9767   -0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    1.8952    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7207    1.0122    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    2.5720   -1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631   -0.4523   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   -0.3478    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823   -1.3148    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704   -1.0649   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806   -2.7280    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811   -0.9812    1.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   -2.4171   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043    3.0477    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964    1.8407    2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    1.7942   -1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019    2.9881   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    1.0742   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    1.2593    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441    1.6380    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722    0.9733    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3607    1.2965    0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7265    1.7172   -1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530    3.3236   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.0374   -1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008   -0.8079   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392   -0.7590    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513   -0.6547   -1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080   -3.4337    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -2.9251   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   -2.9343    0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   -1.2350    2.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    0.0729    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958   -1.5626    1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944   -2.3958   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -2.7626    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -4.2085   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  2  3  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  3  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  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
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
549641

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
10
62
142
163
127
201
74
208
149
28
166
95
198
6
97
94
178
200
204
165
96
190
138
1
41
184
117
51
34
185
48
206
145
54
188
160
105
76
203
171
131
114
107
194
157
182
164
17
58
69
172
82
101
63
80
108
136
154
21
67
181
19
42
207
14
30
175
195
112
162
199
169
118
189
85
57
2
87
152
176
170
5
129
144
173
140
66
52
49
38
75
81
122
121
135
50
146
153
47
4
113
93
119
205
53
132
84
196
106
126
35
61
44
158
25
13
77
209
137
37
147
148
40
26
133
187
83
18
193
36
155
15
7
151
110
128
60
179
86
150
43
70
134
73
12
161
100
143
11
102
139
197
72
20
9
55
33
59
141
79
111
32
159
64
124
168
123
186
65
3
98
116
125
89
109
156
167
23
210
115
29
39
90
45
92
174
22
91
180
16
120
24
202
46
104
177
130
88
31
71
99
183
78
8
191
56
192
27
103
68

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.29
11 -0.28
12 -0.29
13 0.14
14 0.14
15 0.42
2 0.14
22 0.15
28 0.15
29 0.15
3 -0.28
30 0.15
39 0.4
4 0.14
5 0.14
6 -0.29
7 0.14
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 8 hydrophobe
3 11 13 14 hydrophobe
4 2 3 7 10 hydrophobe
4 4 5 6 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
000863090000000A

> <PUBCHEM_MMFF94_ENERGY>
9.2843

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.47

> <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 18045773486166049952
12400796 359 17913183632734270224
13032168 30 18054807331672637328
13931106 250 18191002535424366421
14178342 30 18198624521742685017
1420 336 18410299090101990083
14251711 518 18262808367090293474
14251757 17 17680953424000417655
15279307 12 18194429794762031628
20442098 301 18338525131715128384
23419403 2 16981750967441936729
238 59 17254270640687145203
257057 1 18266443459816070003
2748010 2 17689441490025229751
2803657 2 18336830917292992678
2897 32 18050298251371240565
8199 65 17547290463592648743

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.14
4
1.32
1.99
2.28
-0.25
1.45
-1.05
-1.83
1.38
0.07
-0.23
-1.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
566.049

> <PUBCHEM_SHAPE_VOLUME>
189.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
