NMPC 357-3-hexenyl-2-methylbutanoate (6165108)
  -OEChem-10152314443D

 33 32  0     1  0  0  0  0  0999 V2000
   -0.2963   -0.6431   -0.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001   -1.1124    1.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299    0.9550   -0.1406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5542    0.9688   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898    2.0497    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468   -0.3814    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329   -0.0922   -1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724   -1.8915    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602   -2.0456   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -0.9639    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959   -0.0930   -0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1354    0.9808   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    2.2687    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642    1.1253   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659    1.9542   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0590    0.8131    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    1.9031    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908    3.0373    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006    2.0513    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434   -1.1059   -0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1121    0.0051   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401    0.0232   -2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308   -1.9255    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692   -2.7096   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762   -2.0276   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -3.0186   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954   -0.9127    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936   -0.1371   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    1.1619   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841    0.6497    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964    3.0429    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644    2.1210    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    2.6425   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6165108

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
123
94
191
259
226
126
218
1
175
29
101
177
263
136
69
255
224
155
246
81
174
120
54
121
154
257
228
86
106
197
33
161
240
202
160
267
132
253
273
21
274
23
116
159
254
103
24
247
26
251
57
66
149
128
93
223
110
85
46
28
194
6
62
137
172
89
104
207
40
60
232
203
102
169
27
55
248
208
230
7
181
187
131
239
205
152
13
277
56
16
75
108
142
164
11
151
35
234
74
192
264
260
196
36
127
73
25
269
47
143
217
214
15
168
22
77
111
17
76
96
88
238
265
200
97
162
129
165
276
14
258
158
252
109
84
144
141
147
275
180
201
133
95
112
19
61
51
139
272
146
173
41
163
122
20
153
190
45
170
219
9
72
198
63
90
184
58
78
125
249
107
221
134
244
166
210
31
233
124
157
145
119
8
266
193
220
105
59
270
204
268
118
156
113
98
138
52
83
70
212
225
150
135
241
91
183
42
49
243
195
206
178
211
148
189
245
39
250
229
130
140
261
5
256
38
99
236
10
186
271
67
216
231
53
117
87
114
37
71
44
82
185
92
79
209
188
115
242
171
64
179
48
222
43
80
100
68
235
50
262
32
215
213
12
3
227
237
167
182
176
65
34
199
18
4
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
11 -0.29
12 0.14
2 -0.57
27 0.15
28 0.15
3 0.06
6 0.66
8 0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
1 5 hydrophobe
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
005E127400000002

> <PUBCHEM_MMFF94_ENERGY>
5.511

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18339082704411673628
12162725 195 18267866086213004378
13618510 140 18410860966798773516
13897977 150 18409169904624118352
14123255 352 18262799696226737964
14250199 8 18269278962870464702
14251710 61 10735881685696503348
14251717 144 18411412904102581324
17802600 8 18335697192240462956
17834072 32 18191873533860841548
17959699 21 18118112585857961365
18186145 218 18129679564087810890
192875 21 18266164059614408288
19766037 51 12103564246620901412
20449540 30 18341901813480700689
20621476 13 18408598188906872396
20671657 1 18265335015099884702
20767249 462 18187367649078104924
21524375 3 18408322177302128550
21639500 275 18337096878789541876
22096605 113 18410853239693600702
22926399 37 18411416207127526229
22959321 54 18410292484473742336
23380061 50 17821732719182314627
23557571 272 18266193874971941598
328317 168 18336539494997789020
351380 180 18412258433213705108
43658 37 18340759442348040276
6333272 397 18408885139776234042
8050 44 18335420145111322844

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.83
2.39
0.95
1.08
0.34
-0.05
3.27
-2.1
1.42
0.39
-0.68
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
474.226

> <PUBCHEM_SHAPE_VOLUME>
161

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
