NMPC 1260-Methyl-11,14-octadecadienoate (5365677)
  -OEChem-12162305273D

 55 54  0     0  0  0  0  0  0999 V2000
   -7.3209   -1.2493    0.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8710    0.8261   -0.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    1.3186    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904    2.4040   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890    1.5562   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0346    2.1494    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214    0.4510    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690    3.2531   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815    0.6577   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075    3.0148    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0991   -0.4784    0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9447    1.7216   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5204   -0.1968   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076    0.7260    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520   -0.5630   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1688   -1.7437    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -3.7910    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265   -2.6022   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817   -3.7725   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6971   -1.1170   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -2.5645    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127    1.2991    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    0.3374   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    2.4366   -1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612    3.3832    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245    1.5947   -1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389    2.5274    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830    2.0948    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461    1.1726   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627    0.3927    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735   -0.5149   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    3.3065   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307    4.2245    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339    0.7687   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372    1.6054    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527    3.0370    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404    3.8336   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0717   -0.5863    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7776   -1.4164   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595    1.6103   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4061    0.8457    1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -0.5447   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9908   -0.6699    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1433   -1.9034    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119   -3.8665    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2237   -4.6966   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611   -2.4537   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989   -4.6847    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094   -3.7991   -1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794   -2.4968    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -1.6317   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565   -2.6464   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2237   -2.0197    0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7902   -1.0238   -1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1428   -0.2531    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  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  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  2  0  0  0  0
 12 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  2  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5365677

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.14
11 0.06
12 -0.29
13 0.66
14 -0.29
15 0.28
16 -0.29
17 0.14
18 -0.29
2 -0.57
20 0.28
40 0.15
41 0.15
44 0.15
47 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <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>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051DFAD00000001

> <PUBCHEM_MMFF94_ENERGY>
3.6836

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 18408605872882413434
11719270 70 18410571829283694465
12838863 1 18261668161602657754
13111901 25 17988358278314379863
13533116 47 18272088322733709512
1361 2 18410293618904148186
13989917 61 18411984658744909598
14784336 7 17988357186780412513
15003188 105 18043531612924437738
15110567 62 18410857651315778800
15119646 104 18342182150581286721
15483637 11 18049724319445718194
1768 124 18413105086688564302
19427546 62 18050005786391786824
20165401 70 18342454854750015015
20771845 140 16774079570146641935
21197605 99 18413107252122623942
5047190 2 18129648811552779926
5283384 97 18412820274923093996
5309563 4 18267306422679632788
59755656 215 18408888459949685637
6299153 45 18270409265784243041
6441014 3 17546727054590475506

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
21.86
4.86
0.69
50.06
2.59
0
7.35
-0.38
-9.73
-0.36
-0.07
0
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
779.407

> <PUBCHEM_SHAPE_VOLUME>
263.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
