NMPC 519-9,12,15-Octadecatrienoic acid, methyl ester (5367462)
  -OEChem-12012303263D

 53 52  0     0  0  0  0  0  0999 V2000
    5.8553   -0.6006   -0.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    1.5341    0.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931    2.6803    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882    2.5765   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    1.4623   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227    3.7644    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712    1.5916    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013    3.6560   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141    0.3765   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738    2.4653    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    0.5296    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5060    1.5123   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1552    0.3159    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569   -0.9627   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456   -1.9166    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -3.1974    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2461   -0.5810    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907   -3.2984    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037   -3.4213   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476   -3.5203   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -4.9663    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175    3.5834   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738    2.8068    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    1.6446    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772    2.4966   -1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762    0.5539    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    1.3565   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331    3.8482    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    4.6909   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990    1.7294    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114    2.4956   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897    3.6335   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220    4.5591    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807    0.2260   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122   -0.5152    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8310    2.3901    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600    1.5944   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2230    0.3256    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0866    0.3615    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6419   -1.1243   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789   -1.7626    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8770   -4.0380    0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911   -3.2881   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6825   -1.5370   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3727   -0.4621    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7551    0.2231   -0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396   -3.2777    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449   -3.4620   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -3.0609   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497   -2.9498    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130   -5.4339    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -5.0156    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081   -5.5583   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  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 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  2  0  0  0  0
 10 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  2  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5367462

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
56
86
24
72
95
59
67
26
20
19
43
111
3
140
28
91
138
37
53
7
14
61
46
49
88
33
44
112
108
2
109
62
41
54
10
34
30
125
96
9
31
106
136
42
48
124
60
107
80
23
47
113
36
15
45
16
38
117
51
126
127
76
27
82
40
131
101
93
128
92
118
21
75
115
4
114
135
90
69
66
81
102
94
129
104
121
55
87
141
58
8
5
70
13
105
17
83
97
50
25
89
22
85
68
73
99
134
110
71
120
98
122
132
52
29
65
123
35
64
77
137
39
74
32
100
139
84
130
103
12
11
119
57
116
79
63
78
18
133

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 -0.29
11 0.66
12 -0.29
13 0.28
14 -0.29
15 -0.29
16 0.28
17 0.28
18 -0.29
19 -0.29
2 -0.57
20 0.14
36 0.15
37 0.15
40 0.15
41 0.15
47 0.15
48 0.15
8 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 21 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0051E6A600000001

> <PUBCHEM_MMFF94_ENERGY>
6.5317

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10049733 162 18264222468715533102
11200772 71 17972060255999422084
11374522 175 16179312301482223359
12038231 1 17905892479389247975
14251757 5 18048053040121757900
14466204 15 18410857697922771710
14647877 51 18052825745283888534
14866123 147 18411133636844711542
152267 14 17837208542996244551
15326923 133 17984422932492420134
16719943 64 18409166618895132587
17627616 140 18191864526987029659
20531524 4 18197808594131045983
20771845 165 17392755870121631605
238918 7 18202290203420579998
325973 47 18194123155677246895
373842 8 18192705649098224618
3882209 13 16975298143835711078
6433294 58 18050853221417798791

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
14.27
7.05
0.7
23
5.6
0
-2.76
-1.26
-5.32
0.11
-0.08
0.01
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
782.932

> <PUBCHEM_SHAPE_VOLUME>
262.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
