NMPC 542-9-Tetradecenal (5283368)
  -OEChem-12012303413D

 41 40  0     0  0  0  0  0  0999 V2000
   -7.0029    1.9968    0.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499   -0.2689    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -1.2653   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6384   -0.6400   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068   -0.8397    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7242    0.3688    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030   -1.8178   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0813   -0.0440   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474   -1.3820    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314   -0.6579    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3867    0.7458   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839   -1.0854   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7224    1.2590    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1711    0.9493   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459    2.6814   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911   -0.1974    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819    0.7278   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149   -2.2615    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164   -1.3374   -1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5920   -0.7265   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9140   -1.6301    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646   -0.7815    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472    0.1668    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854    0.4547    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511    1.3612   -0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866   -2.8152    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -1.9093   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3855   -1.0130   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0336   -0.1345   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676   -1.3176    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0584   -0.6780    1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7829   -1.3750   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935    1.4458   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192    0.7519   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -1.1593   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7085    1.2191    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5283    0.5938   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1743    0.6744   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2801    3.3796    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1027    2.7556   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0095    2.9944    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283368

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
43
67
128
62
20
163
60
130
176
50
173
40
31
182
87
12
99
63
14
167
66
25
96
46
175
147
93
141
100
54
78
8
58
80
7
156
85
27
151
19
125
32
51
133
35
114
111
21
120
11
64
16
108
13
124
88
74
149
33
148
180
6
115
139
37
116
164
28
42
9
18
38
22
121
169
113
49
161
104
82
57
183
109
68
135
131
123
3
48
106
178
132
105
172
126
47
17
91
144
76
170
165
23
174
159
138
150
102
26
110
41
36
117
72
89
145
84
143
166
45
2
92
160
94
155
61
177
103
69
127
29
39
134
30
154
97
137
181
86
15
98
129
71
157
77
146
24
70
56
5
171
168
90
179
52
81
65
153
95
4
122
83
10
152
75
107
142
119
59
140
79
34
44
73
55
101
118
158
112
53
136
162

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
12 -0.29
14 0.45
30 0.15
35 0.15
38 0.06
7 0.14
8 0.06
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 15 hydrophobe
4 10 11 12 13 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>
2

> <PUBCHEM_CONFORMER_ID>
00509E2800000001

> <PUBCHEM_MMFF94_ENERGY>
-1.8019

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
117890 112 18334296461323384206
125118 31 18410292480173727880
12714333 28 18412544305709672490
13533116 47 17096080273862936210
13668630 136 11959723868133367861
13685833 64 9223235148248026406
13862211 1 8934999282700907419
13955234 65 17677886834426168810
14251757 52 18408319977819859480
14598715 104 17604414237811217493
15048467 5 18410572877255818503
155225 6 17679878269502208948
15690457 1 7853569093874467817
1768 4 18410864286856051137
20281389 69 18114178601366028598
20526848 3 18410857672273852012
20621476 66 18342177756814028807
20735858 18 14273454773173961234
21095086 4 11820364038448531088
21095123 293 17988373551423851977
21130983 4 18410012122178313555
21130990 3 11098115745083341456
21150785 3 17704351091484564719
21267235 1 8790893995141671970
21298829 104 18409732889196254300
22224240 67 17458344139498965227
270888 7 18265614459121157516
3014063 24 9295293837376105168
33532 11 9439406826291756836
3472631 163 18271247222503293062
351380 3 9655587296881959396
445580 126 18408876344363629224
465052 167 8358260350246180610
5104073 3 15141543465604919050
5312510 48 18270679882962056440
59682541 35 17821453465452697881
59682541 52 16056884650262604528
6438161 24 12175627248687293524

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
23.49
2.16
0.7
8.26
1.06
0
20.12
0.75
-2.75
-0.04
0.03
-0.01
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
548.497

> <PUBCHEM_SHAPE_VOLUME>
193.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
