NMPC 019 -(10E,12Z)-methyl octadeca-10,12-dienoate (398055)
  -OEChem-10062318503D

 55 54  0     0  0  0  0  0  0999 V2000
   -9.8564   -1.0178    0.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0337    0.7009   -1.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039    0.1311    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378    0.5856   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045    0.9421    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0377   -0.2261    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390    0.4437    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3702    0.2089   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960    1.2969    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5472   -0.6252    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2507   -0.2025   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5944   -0.6745    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186    0.7867    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0725   -1.0699   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7669    0.2243   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8755   -0.2046   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    0.3531   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7473   -0.5659   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.1323    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0911   -0.1938    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1753   -0.7605   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538    0.2030    1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469   -0.9276    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970    1.6447    0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852    0.5098   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859    0.9089   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420    1.9934    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689   -1.2874    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1009   -0.1359    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256    0.4690    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.6033    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3092    0.1270   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5477    1.2682    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748    2.3337    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    1.3128   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6172   -0.5309    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3824   -1.6786    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0772    0.8357   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -0.1986   -1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5288   -0.7087    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7908   -1.6993   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    0.7898    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2114   -2.0943   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715   -1.1291    1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5512    1.2574   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8683    0.2232   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455    0.3573   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6024   -0.5670   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9203   -0.1356    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3591   -1.2111   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8914    0.4800   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0370   -0.1633    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4883    0.2533    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2090   -0.9029   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8585   -1.4738    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  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 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 16  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  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  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  2  3  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 20  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  2  3  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>
398055

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
81
46
68
57
38
28
72
15
85
66
55
67
77
78
31
22
30
43
29
3
25
87
11
58
47
34
60
56
18
70
36
65
54
59
61
53
10
26
69
49
40
8
82
63
79
83
75
9
5
7
17
50
84
21
64
51
20
33
6
74
41
73
42
86
39
44
19
24
71
45
14
62
32
35
4
37
12
80
1
23
52
48
27
76
13
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.06
13 -0.29
14 0.14
16 0.66
17 -0.15
18 -0.29
19 -0.15
2 -0.57
21 0.28
42 0.15
47 0.15
48 0.15
49 0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 20 hydrophobe
5 11 12 14 15 18 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>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000612E700000002

> <PUBCHEM_MMFF94_ENERGY>
5.0842

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 14764628607787165832
10883706 142 9511458922555138313
11638347 137 14549024260352872772
12498461 61 16845286186363848935
14251764 46 18410575088963327462
14251920 1 18410856555344828771
14251920 17 18341050801273996992
14344974 52 15719682046877360700
14428016 86 10881399829276976616
15247644 1 18130791156842263838
15510794 2 18334579078914097507
155225 1 11097855194099872335
15690457 1 17847059978276214447
16728433 110 18131348627108024304
232437 2 18201720652350051518
23528940 14 15984813892988783159
23581129 1 18409449189051203586
246663 6 18342741814678881025
33684 2 15647054863678760168
59521099 67 18114185267852800572
59521270 166 18333729093019350869
67123 10 18410856560257084980
9663363 56 18409446990935445840

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
50.72
1.01
0.76
8.46
0.04
-0.02
-15.43
-5.16
-0.18
0.01
-0.22
0.03
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
776.162

> <PUBCHEM_SHAPE_VOLUME>
264.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
