NMPC 507-9, 12-Octadecadienoic acid (Z, Z)-, methyl estera (5284421)
  -OEChem-12012303183D

 55 54  0     0  0  0  0  0  0999 V2000
   -4.7764    1.0256   -0.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220   -0.7470   -1.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784   -2.7032    0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -2.1921    0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914   -1.5567    0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527   -3.3460    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192   -2.0750    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975   -2.8786    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2580   -0.9543    0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186    2.5568   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    2.6758    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163   -2.2054   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314    2.5631    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252    2.7439    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058   -0.9635   -1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963   -0.0918   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160   -0.2462   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136    2.4145   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323    1.2316   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0204    2.9328    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9155    1.8159   -1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360   -3.4319   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309   -3.2255    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792   -1.6489   -0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -1.4793    1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492   -0.8382    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067   -1.0223   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924   -3.8929    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832   -4.0575   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491   -2.8174    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907   -2.5875    1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514   -3.7589    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -2.2530    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219   -0.2231    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2540   -1.3622    1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121    3.3893   -0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284    1.6325   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4995    1.8207    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239    3.5764    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -2.7692   -1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224    1.8092    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    3.5225    1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8003    3.5748   -0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    1.8265   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -0.5755   -2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    0.0078    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9972   -0.5821    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    3.3245   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5980    1.2247   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109    3.8410    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9406    3.0227    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    2.0812    1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2905    2.8008   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6350    1.3529   -2.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438    1.9401   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  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 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 17  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  2  0  0  0  0
 12 40  1  0  0  0  0
 13 18  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 20  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 18 19  2  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284421

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
12 -0.29
13 0.14
15 -0.29
16 0.28
17 0.66
18 -0.29
19 -0.29
2 -0.57
21 0.28
40 0.15
45 0.15
48 0.15
49 0.15
8 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 20 hydrophobe
5 10 11 13 14 18 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050A24500000002

> <PUBCHEM_MMFF94_ENERGY>
7.9063

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 17833837066651543568
12769317 202 18410854404078403722
13402501 40 18337675338207556736
14117953 113 16682034731674833677
14251757 17 18334857238107542145
14251757 5 17686354465444700196
14251764 38 18340771429469901148
14428016 6 18337653296683463623
14681490 219 18342170094787649093
14931854 50 18338243639716492996
17093844 170 18339358673551716304
20621476 13 18340207517712694504
21388113 180 18263924508952830468
3014063 31 18411707582056393744
3298306 158 18339076115694269853
5047190 48 17186436283712731496
508706 21 18116429426581158599
54672768 99 18119249712619125516
574716 61 17988917920493831223
6433294 58 18411140199638921440

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
11.17
5.17
1.23
5.34
0.21
0.31
2.05
3.88
-2.4
-1.25
0.84
0.08
1.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
780.564

> <PUBCHEM_SHAPE_VOLUME>
262.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
