NMPC 484-7,11-Dimethyldodeca-2,6,10-trien-1-ol (5365866)
  -OEChem-11112301003D

 39 38  0     0  0  0  0  0  0999 V2000
    3.0859    2.9685   -0.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730   -1.7022   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -1.9745   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994   -0.3798   -1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524   -2.3840    1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290   -2.0964    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -1.1122    1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405    0.8170   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -2.1250   -1.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830    1.5030    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673   -0.2660    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563    2.6809    1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059    1.2061    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    1.0158    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769    1.8487   -1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -2.5265   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -1.7221    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124   -0.3866   -2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869   -0.2850   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -2.9924    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327   -3.0031    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -1.9615    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -0.5363    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452   -1.4019    1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726    1.1414   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086   -2.8387   -2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -1.1649   -2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062   -2.4957   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698   -0.7368   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794    3.5794    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168    2.8983    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    2.4889    2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683    1.0138    2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832    2.0586    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1009    0.3301    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885    1.4884    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739    1.2962   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173    2.2111   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    3.5004   -0.0710 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  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  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 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 25  1  0  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 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 29  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 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  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>
5365866

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.28
11 -0.29
12 0.14
13 0.14
14 -0.29
15 0.42
2 0.14
22 0.15
25 0.15
29 0.15
3 -0.28
36 0.15
39 0.4
4 0.14
5 0.14
6 -0.29
7 0.14
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 9 hydrophobe
3 10 12 13 hydrophobe
4 2 3 4 8 hydrophobe
4 5 6 7 11 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>
0051E06A00000004

> <PUBCHEM_MMFF94_ENERGY>
8.6263

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.466

> <PUBCHEM_SHAPE_FINGERPRINT>
12696612 119 18050003298961267315
14123250 116 18195819689128898080
14251711 518 17908969251656612486
14251757 17 17413345431999183132
14787075 74 17612026379911368863
14817 1 17251224907415108894
15279307 12 18409734001355088564
15775835 57 18058999580319367619
17357990 137 18340198584022768522
17859628 37 17331957223126334805
19930374 2 16608547781194750946
20510252 161 17249491046814294042
21141583 151 17691975177517971628
23557571 272 17556549330735781010
2803657 2 18198032890034070673
31174 14 17896329004227967465
353137 74 18046337810614533452
4175511 71 18046901576817911098
44154327 71 18412831261549871769
526903 126 17977943814969320272
568465 68 16300631912047359986
58999712 78 18338508621602113287
5939293 188 17977388226684646932
6992083 37 17978201908191570482

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
4.9
3.65
1.55
1.69
1.32
0.09
2.72
-1.1
-1.56
0.5
-0.18
-0.38
-1.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
565.296

> <PUBCHEM_SHAPE_VOLUME>
189.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
