NMPC 1035-Ethyl-9,12,15-octadecatrienoate (6371716)
  -OEChem-12162302453D

 56 55  0     0  0  0  0  0  0999 V2000
    5.5203   -0.1623   -0.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1380    1.9551    0.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577    2.7760    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    2.5766   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602    1.6120   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234    3.7102    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005    1.8354    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7896    3.5063   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    0.6756   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3884    2.2768    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519    0.9220    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540    1.2833   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5293    0.0497    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8473   -1.1896   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049   -0.0528    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1808   -2.1003    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4968   -3.3416    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6154   -1.3279   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -3.3482    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   -3.4104   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -3.4153   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241   -4.8307    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    2.9106    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262    3.7031   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886    2.4881   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507    1.6225    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    1.5011   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759    0.6785    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734    4.6596   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    3.8026    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    1.9778    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    2.7645   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8697    3.4751   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3691    4.3751    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5201   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746   -0.2386    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475    2.2077    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0065    1.3587   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5939   -0.0096    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4705    0.1027    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9152   -1.3593   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3467    0.7992   -0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    0.1002    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307   -1.9392    1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6297   -3.4445   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9764   -4.2130    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1728   -2.1915    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5128   -1.5040   -1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6788   -1.2783    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981   -3.3085    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742   -3.4694   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696   -2.8304    0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853   -2.9206   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916   -5.3307    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886   -4.8109    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045   -5.4345   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  2  0  0  0  0
 10 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  2  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  2  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6371716

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 -0.29
11 0.66
12 -0.29
13 0.28
14 -0.29
15 0.28
16 -0.29
17 0.28
19 -0.29
2 -0.57
20 -0.29
21 0.14
37 0.15
38 0.15
41 0.15
44 0.15
50 0.15
51 0.15
8 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 22 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0061398400000001

> <PUBCHEM_MMFF94_ENERGY>
4.2434

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10049733 162 18264222477210457182
13111901 25 18116986699173767506
14251757 5 17975712888822904933
14647877 51 18124883352053718071
14866123 147 18411134749077671942
15326923 133 18056480539272786198
16719943 64 18409166627653839747
17627616 140 18263918839849252587
20721686 56 18336271154923009307
20771845 165 17464530898393011509
238918 7 18202290216231589887
373842 8 18264763255873322410
3882209 13 16831184072361622911
6437827 68 18411700976291320786

> <PUBCHEM_SHAPE_MULTIPOLES>
441.01
16.56
6.85
0.7
28.21
5.27
0
-1.72
-0.76
-5.96
0.01
-0.08
0.01
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
820.726

> <PUBCHEM_SHAPE_VOLUME>
275

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
