NMPC 498-8,11-Octadecadienoic acid, methyl ester (5319737)
  -OEChem-11112301053D

 55 54  0     0  0  0  0  0  0999 V2000
    0.1871    1.1551    2.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799    2.5988    2.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596    1.1447   -2.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209    1.8984   -0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696    0.6433   -2.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985    2.3942   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806   -0.7008   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746   -2.1126    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    0.0831   -1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518   -0.3841   -1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107   -2.9752    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152    1.4581   -1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988    3.1495    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -1.6015   -1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152   -3.2493    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -3.2701    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    2.2367   -2.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288   -2.0413   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906   -2.9664    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554    2.2970    2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714    0.2426    3.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545    0.3047   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420    1.8144   -2.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431    1.2375    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076    2.7538   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459    0.2045   -3.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8511    1.5012   -2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707    1.5289   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    3.0485   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143   -0.7656   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -0.1464    0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126   -2.6389   -0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1184   -2.0296    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    0.2059   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622   -0.4991   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308   -0.7056   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375    0.0933   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330   -2.4921    1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -3.9365    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112    2.0511   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    1.3303   -1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307    3.4719    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225    4.0500    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454   -2.1510   -2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815   -3.7178   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   -3.7511   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -3.9926    0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188    2.4151   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598    1.6891   -3.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    3.2064   -2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914   -1.4988    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554   -2.5216    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659   -0.5641    3.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594   -0.1823    2.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551    0.7434    4.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  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 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 10  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 13  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  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 11  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 17  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 20  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 18  2  0  0  0  0
 14 44  1  0  0  0  0
 15 19  2  0  0  0  0
 15 45  1  0  0  0  0
 16 18  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
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 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>
5319737

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.14
11 0.14
13 0.06
14 -0.29
15 -0.29
16 0.28
18 -0.29
19 -0.29
2 -0.57
20 0.66
21 0.28
44 0.15
45 0.15
51 0.15
52 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 17 hydrophobe
1 2 acceptor
3 7 9 12 hydrophobe
3 8 11 15 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>
00512C3900000001

> <PUBCHEM_MMFF94_ENERGY>
3.7758

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.308

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 17258203078262175574
11112662 9 16696163688003730433
12539773 59 16473135287655521767
12788726 201 17988373572101823045
13947920 24 17757565414413107212
14251757 17 17833272300043273412
14932702 115 17397005907458240932
19930381 70 12860985367276593660
20397935 3 17910919531839103290
23419403 2 17337887361929208300
238 59 17750238006678855732
238918 7 16686809438501954232
35225 105 17129328384004110097
3524813 1 17689162622336624782
469060 322 17027158688407451094

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
6.05
5.02
2.95
2.82
2.23
-1.95
0.02
5.72
0.74
-1.32
-0.63
-2.7
-1.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
778.978

> <PUBCHEM_SHAPE_VOLUME>
263.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
