NMPC 150-2, 6,10-Dodecatrien-1-ol,3,7,11-trimethyl- (5932616)
  -OEChem-10102316273D

 52 52  0     1  0  0  0  0  0999 V2000
    2.2475   -0.5957    2.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420    1.7056   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    1.9011    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6408    0.0558    0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4504    1.0665   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4048    1.7134    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604    1.8509   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7384   -1.4282    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567    0.4307    1.1737 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1900    0.6192    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6201    1.1016   -1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    2.9946    1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233    0.0501    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169   -1.8708   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722   -2.3837   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8772   -1.2883    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4119    1.0485   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -2.5761    1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847   -2.8076   -0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528   -1.6391   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4874    0.6978   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579   -0.6461   -1.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451    2.4994   -1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106    0.7663   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    1.1610    1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341    2.8848    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5723    0.3227    1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730    0.1596    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    2.5530   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9035   -2.0371    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6192   -1.6015   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340    1.3200    1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883   -0.2488   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7102    0.1572   -2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5074    1.8989   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5525    1.2883   -0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037    3.8534    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246    3.0852    1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793    3.0808    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845   -1.7453   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573   -2.0794    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2078    2.0976   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101   -0.3160    2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406   -3.6445    1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684   -2.1031    1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9964   -2.1456    2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -2.2623   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417   -2.6158   -1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005   -3.8794   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617   -2.6853   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138    1.4709   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5947   -0.9192   -1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  7  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 42  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  2  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5932616

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
14
148
201
61
54
98
150
124
97
7
33
58
174
42
134
40
227
210
12
50
135
215
138
113
93
182
139
218
95
137
74
131
194
200
198
45
149
209
90
100
217
225
154
29
151
26
188
89
224
168
202
49
43
130
35
3
56
60
39
161
206
10
1
171
183
170
160
114
179
15
83
229
195
51
59
128
21
16
213
163
81
120
104
20
178
37
193
142
67
84
57
32
69
52
19
110
87
44
22
207
158
24
127
88
180
122
18
123
115
78
94
80
77
65
11
92
119
5
166
121
63
71
38
169
64
129
156
117
157
223
197
112
66
184
199
186
147
220
70
222
25
164
159
144
6
79
219
8
30
141
28
91
102
68
189
125
133
226
187
96
173
85
118
177
103
9
27
214
216
31
107
205
152
204
17
175
13
53
76
99
191
167
165
212
155
106
140
192
109
86
82
55
105
196
126
23
228
145
211
190
143
181
41
101
162
108
221
185
111
62
73
34
176
132
172
203
208
146
46
48
116
72
47
153
2
36
75
136

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.68
10 -0.29
11 0.14
12 0.14
13 -0.14
14 -0.29
15 -0.28
16 -0.15
17 -0.15
18 0.14
19 0.14
2 0.14
20 -0.15
21 -0.15
22 -0.15
29 0.15
3 0.14
33 0.15
4 0.14
40 0.15
41 0.15
42 0.15
43 0.4
5 -0.28
50 0.15
51 0.15
52 0.15
6 -0.28
7 -0.29
8 0.14
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 12 hydrophobe
3 15 18 19 hydrophobe
4 2 3 6 7 hydrophobe
4 4 5 8 14 hydrophobe
6 13 16 17 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
005A864800000004

> <PUBCHEM_MMFF94_ENERGY>
34.4202

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.621

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 17895468120619426946
107951 10 17530964649452082859
11014199 57 17619066574149113502
12011746 2 18412258416065406709
12467345 10 18113908186220288556
12788726 201 18269271266394702112
12821665 9 17971487423120653804
13402501 40 18343586226529309439
13941206 138 17968377849386547411
14251740 79 18341619196026930211
14251757 5 18335426797841792467
14289585 56 16806451288950562542
14617045 38 18411426102500249319
14840074 17 17531251608664200141
15183329 4 18341898471806701290
15415430 112 18334011700691209689
15537594 2 18040999518737903833
15575132 122 17531803550848543997
15721738 202 16155982636356586811
15880784 105 16271631374010590101
17349148 13 13758077440980807479
17913733 40 17128722794259414472
20871999 31 18335704953146049106
221357 26 18339359781268247547
2215653 11 18272923917310924437
22950370 63 18272093777247119160
23559900 14 18342449391731027385
3004659 81 18334294237168498454
56633871 153 17979364389210988835
574716 61 17096098007302288300
6437827 68 18340207363242208150
6823239 73 18342730853964819664

> <PUBCHEM_SHAPE_MULTIPOLES>
446.88
13.66
3.24
1.37
6.03
0.72
-0.27
1.7
5.36
-2.43
-0.25
0.32
0.13
1.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
887.3

> <PUBCHEM_SHAPE_VOLUME>
265.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
