NMPC 483-7,10-hexadecadienal (549031)
  -OEChem-11112301003D

 45 44  0     0  0  0  0  0  0999 V2000
    1.0109    2.2609    0.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    1.7518   -0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241    1.1350   -1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248    2.2755    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -0.8380   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859   -0.3750    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2182   -0.1193   -0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309   -2.0642    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    0.8079   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011    2.9632    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596   -1.2565   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -2.4948   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766   -2.9374    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654   -1.8277    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383    1.2275   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089   -2.5330    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637    2.0242    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745    1.0187   -0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    2.5859   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6092    1.8904   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8046    0.8934   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442    2.9855    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715    1.4458    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -1.0797   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891   -0.0232   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916   -1.2124   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248   -0.0987    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312    0.1230    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2069   -0.4485   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286   -2.8967    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272   -1.8389    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663    0.5493   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644    1.6642   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988    3.3063    2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542    3.8365    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -1.6105   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696   -2.7796   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -3.8067    0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544   -3.2558   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093   -1.4742    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    0.4061   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830    2.0756   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    1.5274    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -2.2566    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    1.1020    1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 15  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 17  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  2  3  0  0  0
 11 36  1  0  0  0  0
 12 16  2  3  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
549031

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.06
11 -0.29
12 -0.29
13 0.28
14 -0.29
16 -0.29
17 0.45
36 0.15
37 0.15
40 0.15
44 0.15
45 0.06
7 0.14
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 15 hydrophobe
3 2 4 10 hydrophobe
3 3 7 11 hydrophobe
5 5 6 8 9 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000860A700000001

> <PUBCHEM_MMFF94_ENERGY>
-0.165

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18411421696079977530
10759866 29 18113612370580112194
108634 29 18342186578935103630
13402501 40 18340205318362378331
14123250 116 18126853689912263897
14251745 187 18342730806334862402
14251757 5 18263928907146885106
14251764 38 18268995289408763478
14251764 75 17981333291843985273
14363568 33 17254857775405861705
14647877 51 17982729972554214776
14765038 42 18128839511075983105
14790565 3 17765437539763933321
14931854 50 18410847750983639213
20765182 40 18339352063728455312
21095088 737 18341054038370537328
21141583 151 18271806757319611570
3524813 1 18261102019781244151
44154327 71 17333366797608039713
526903 126 18267022752420655099
59567204 34 18337956817917513516
6299153 45 18114736041968660002

> <PUBCHEM_SHAPE_MULTIPOLES>
343.98
9.82
4.17
0.98
12.58
0.33
0.02
-3.36
3.08
-1.69
-1.13
-0.42
-0.35
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
631.73

> <PUBCHEM_SHAPE_VOLUME>
216.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
