NMPC 1306-Neryl propionate (5365982)
  -OEChem-12162306203D

 37 36  0     0  0  0  0  0  0999 V2000
   -2.4160    0.5974   -0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7435   -1.5471    0.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    1.2476   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    0.7340    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345    2.2863   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314   -0.3052   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667    2.0119    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797    3.7175   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152   -1.6452   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    0.6703    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4795   -2.5283   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676   -2.3908    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914   -0.4938   -0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065   -0.5790    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2015   -1.7754   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684    1.6701   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542    0.4031   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    0.3461    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    1.5689    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4070    0.1100   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    2.8494    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    3.9508   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234    3.8822    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490    4.4303    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573    0.5675    1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286   -0.1500    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0534   -3.1569   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012   -1.9541   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059   -3.1787    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182   -2.9838    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710   -1.7338    0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -3.0699   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9848    0.3383   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413   -0.2933   -1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723   -2.0004    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1235   -1.6836   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6335   -2.6266   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  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  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  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 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5365982

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.42
11 0.14
12 0.14
13 0.06
14 0.66
2 -0.57
20 0.15
21 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>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 15 hydrophobe
1 2 acceptor
1 8 hydrophobe
3 9 11 12 hydrophobe
4 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0051E0DE00000001

> <PUBCHEM_MMFF94_ENERGY>
10.1192

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
12363563 72 18410582751380383310
12553582 1 18262526870738830546
12617007 42 16877938395077333837
12824470 246 18201721717153924801
13533116 47 18270120261876691075
13955234 65 17983014745917875529
14251705 54 18408891762557931762
14251717 144 18336543914519240258
14251731 5 18340769243421224790
14251740 57 18131629019077840439
15352361 1 18411418384449345174
15477762 27 18410291462313853864
1798214 20 18409727356977215791
20291156 8 18412263900337827222
20388580 30 18412545439760113825
20621476 51 17541084373706452178
20621476 91 18192693589478553626
20645477 70 18189892209385170769
20671657 53 18411421708859371493
21250096 35 18343579642486511779
23530152 11 17544764885711233964
23559900 14 18265325286898596169
257057 1 18337954489449263360
2871803 45 18334295327794857522
314173 41 18408045121303232234
33824 294 18267017443788628568
3421961 26 18340764935447850528
4283 87 18269541909680709071
4463277 69 18273211988914095204
46194498 28 17531526602413851101
5207 123 18412259511160747965
556388 4 18409162190889540354
6025842 7 18121214548371948877
9709674 26 18263081170892036883

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
9.43
3.81
0.83
7.43
2.09
0
-10.01
2.01
-2.72
0.31
0.08
-0.11
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
556.994

> <PUBCHEM_SHAPE_VOLUME>
185.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
