NMPC 1305-Neryl acetate (1549025)
  -OEChem-12162306203D

 34 33  0     0  0  0  0  0  0999 V2000
   -2.8248    0.0241   -0.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329   -2.1792    0.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0595    1.3307   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0761    0.9363    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825    2.1794   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    0.0833   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    1.6955    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    3.6685   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -1.2595   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348    0.2647    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4985   -1.9371   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -2.2028    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195   -1.2493   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684   -1.3544   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708    1.8711   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621    0.4272   -1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689    0.4307    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208    1.8391    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030    0.6524   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    2.4104    0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750    3.9659   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208    3.9594    0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    4.2393    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290    0.0906    1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541   -0.4283    0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027   -2.5926   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2305   -1.2221   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001   -2.5425    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725   -2.7668    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554   -1.6960    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463   -2.9139   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445   -1.1251   -1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3272   -0.6716   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9557   -2.3757   -0.8297 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>
1549025

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <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>
0017A2E100000001

> <PUBCHEM_MMFF94_ENERGY>
11.4442

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 57 18129671793896191934
12500047 106 17688026414993587716
12553582 1 18335424530093629810
13533116 47 18126566950097029891
14251705 54 18264775526483824795
14251731 5 18413110541471168398
15352361 1 18411698789910672854
20291156 8 18411982459557396094
20621476 51 17686604763354406682
20645477 70 18046335603449690707
20671657 53 18412265068753567677
20724930 33 18339082575457127112
20871998 22 18411979195477547520
21665056 4 17545036005310609028
23530152 11 17184474759142030604
257057 1 18410572872771369360
2871803 45 18335136475554179266
314173 41 18336269036807553043
4416823 128 18413389813224458810
5207 123 18413383237961747527
6025842 7 17905602556069655997
7364860 26 18122624122015130353

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.99
3.63
0.82
1.02
2.33
0.03
-8.46
1.63
0.07
0.13
0.11
-0.12
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
518.318

> <PUBCHEM_SHAPE_VOLUME>
172.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
