NMPC 511-9,12,15-Octadecatrienoic acid, methyl ester, (Z,Z,Z) (9316)
  -OEChem-12012303193D

 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  3  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  3  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  3  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>
9316

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
3

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000246400000001

> <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

$$$$
