NMPC 1073-Geraniol acetate (1549026)
  -OEChem-12162303073D

 34 33  0     0  0  0  0  0  0999 V2000
    2.1420    0.2169   -0.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436    0.0123    0.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522   -2.1036   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334   -1.0721   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704   -1.7297    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6427    0.2867   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -1.5348   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354   -1.6123    1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727    1.4653   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -1.1974   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    2.7320   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558    1.6572    1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    0.6907    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751    2.1889   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311   -3.0740   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8325   -2.2491   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892   -1.0516    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8831   -1.4170   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954    0.2907   -1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567   -1.6223   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353   -2.5534    2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812   -0.8176    1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701   -1.3816    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -1.6255   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705   -1.6194    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584    3.1941   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372    2.5558   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983    3.4449   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5484    2.3898    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317    0.7471    1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292    2.0336    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326    2.5780    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636    2.5333   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610    2.5587    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1549026

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.42
11 0.14
12 0.14
13 0.66
14 0.06
19 0.15
2 -0.57
20 0.15
3 0.14
4 0.14
5 -0.28
6 -0.29
7 -0.29
8 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 8 hydrophobe
3 9 11 12 hydrophobe
4 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0017A2E200000001

> <PUBCHEM_MMFF94_ENERGY>
13.1977

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.317

> <PUBCHEM_SHAPE_FINGERPRINT>
11615756 256 18341339963086665516
12162725 195 18410290354423190718
14123250 116 18059584563545162465
14123255 52 18195246616296093741
14123260 362 18041573554007112740
14251745 187 18269828881993635784
14251764 38 17773862251142713488
14251764 75 18053111631139875233
14466204 15 18410844461724557304
15442244 35 18337102376849145594
15775835 57 18335985259728222297
17834072 32 18337951190640093045
18186145 218 18200319788468049086
20304884 271 18340770330068848327
20510252 161 18265332991753427099
20621476 13 16966315700640953053
20653085 51 18270975530903432655
21524375 3 18410855438674736142
21652331 79 18266177412377665412
22182937 141 18270973357828972001
22959321 54 18337950211508264700
2306618 200 18059584649265101730
23402539 116 18268702982398334839
23557571 272 18199757006108634039
305870 269 18042400244569328098
4028521 119 18335973238214884063
526903 126 18411415129111944177
568465 68 13623523576197985348
8050 44 18340202999185650517

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.74
3.04
1.09
6.15
1.04
0.4
3.76
0.19
-1.33
-0.16
-0.61
0
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
519.984

> <PUBCHEM_SHAPE_VOLUME>
172.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
