NMPC 1245-Methyl 9 cis, 11 transoctadecadienoate (Ethyl 9-cis,11-trans-octadecadienoate) (5460120)
  -OEChem-12162305073D

 51 50  0     0  0  0  0  0  0999 V2000
    9.2318   -1.2273   -0.9102 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9187   -2.3476    0.5845 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462    0.2245    0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    1.3607    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664    0.4880    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    1.1717    1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7830   -0.6229    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4708   -1.1649    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066    2.3251    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5126   -0.0979   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9449   -0.7569   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0850   -0.3790   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485   -0.5541   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9524   -1.8243    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2395    2.6269   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315    0.4723   -1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3993   -1.3577    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546    2.0369   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208    1.0520   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1800   -1.4254   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143   -0.7225    0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.1240    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    1.4533   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    2.3066    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    0.5649   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818    1.4494    0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6454    0.2412    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015    1.0285    2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9839   -0.6820    1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601   -1.5900   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3285   -2.0939   -0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2168   -1.3872    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786    2.1383    1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534    3.2325    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6178    0.8181    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8056    0.1569   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0937    0.1425    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1725   -0.4685   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506   -0.7912    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496   -1.4805   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4975    0.5963   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8798   -0.3419   -1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7230   -2.1375    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8379   -2.7102   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758    3.3502   -0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203    0.7387   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5578   -0.4960    1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6750   -1.0690   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0709   -2.1598    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368    2.3075   -2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551    0.7514    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 15  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 20  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  2  0  0  0  0
 15 45  1  0  0  0  0
 16 19  2  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
5460120

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
5
102
13
50
36
37
21
18
104
81
39
95
33
92
59
54
20
11
7
61
4
100
96
78
108
42
27
49
110
84
44
46
6
24
70
69
86
17
31
16
32
34
111
63
45
76
12
75
109
30
82
57
9
26
52
25
87
94
91
89
19
40
56
41
77
68
29
106
73
85
67
80
107
3
103
15
90
14
71
83
60
105
48
97
99
55
98
38
47
22
62
51
74
43
53
101
10
79
8
64
72
58
66
23
88
65
93
35
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.9
12 -0.11
13 0.14
15 -0.29
16 -0.29
18 -0.15
19 -0.15
2 -0.9
20 0.91
45 0.15
46 0.15
50 0.15
51 0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
3 1 2 20 anion
3 10 13 16 hydrophobe
3 8 11 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0053509800000001

> <PUBCHEM_MMFF94_ENERGY>
7.9794

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.511

> <PUBCHEM_SHAPE_FINGERPRINT>
10429389 143 9151173151784269623
10666366 153 18260539040580495661
12539745 222 18131355172738508001
13673619 4 18343860013646766632
14216079 64 18342458144747256271
14251920 17 9223232941484363707
14420673 8 18411698824956109551
15419008 145 17203337693941111625
155225 1 8935004767944090487
18643901 69 18261110768661008277
195137 95 11815904444185013075
20771845 65 18343302599674568760
21130971 5 18411429409514771774
21130990 3 18411704278826337542
21150785 3 18259988146732142620
21267235 1 18410009944587884853
21403212 168 13254800135652080949
21585481 151 18411419553572136419
23524908 199 12035719887717084392
246663 6 18408604773180569635
306946 40 14057010460325467742
393628 179 11314311676347982350
4107672 100 17823127948384139365
5283384 27 9007060171115797457
54039377 194 18410576180254253662
5470011 282 17894349986698997982
5719381 82 18408316675549314498
5937810 71 11819536119030043271
6327066 14 8142082070052427712
636775 72 10231766591616206755
636775 8 18334016090031852174
9995097 26 18408041827780572100

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
34.22
2.47
1.01
13.04
0.77
-0.04
-36.36
0.2
-1.16
-0.17
-0.23
0.29
1.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.082

> <PUBCHEM_SHAPE_VOLUME>
250.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
