NMPC 521-9,15 – Octadecadienoic acid (6439027)
  -OEChem-12012303263D

 52 51  0     0  0  0  0  0  0999 V2000
   -3.0260   -1.5403    1.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038   -1.6336    2.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092   -2.4234   -1.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847   -1.1371   -1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698   -3.4106   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528   -1.3818   -1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162   -2.8625    0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -0.0952   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472    3.3759    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264    2.8199    1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -2.4102    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369    2.2701    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328    0.7294    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1357    2.0011    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2479    2.8039    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074   -1.8163    1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247    1.7156   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118    1.5917   -1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789    0.4986   -1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2104    0.9048   -1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955   -2.9419   -2.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -2.1491   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -0.4938   -2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732   -0.5920   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857   -4.2714   -0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -3.8064   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128   -2.0300   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478   -1.9171   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213   -2.0393    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532   -3.6484    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583   -0.3614   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2113    0.4914   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685    3.9750    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428    4.0528    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    2.2332    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977    3.6587    1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061   -1.6430   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -3.2677    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    1.6680   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    1.5937    1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222    0.2463    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564    2.4881   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570    3.3792    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454    3.5049   -0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552    1.0008    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939    2.3153   -2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321   -0.4171   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818    0.2583   -2.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272   -1.1655    2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8998    0.1008   -1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3417    1.1076   -0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4981    1.8034   -1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 49  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 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  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 16  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  2  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 17 18  2  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  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
M  END
> <PUBCHEM_COMPOUND_CID>
6439027

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.14
11 0.06
13 -0.29
14 -0.29
15 0.14
16 0.66
17 -0.29
18 -0.29
19 0.14
2 -0.57
41 0.15
42 0.15
45 0.15
46 0.15
49 0.5
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
3 1 2 16 anion
3 12 15 17 hydrophobe
3 9 10 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>
0062407300000002

> <PUBCHEM_MMFF94_ENERGY>
1.7879

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
12100795 323 17906451378450550644
12156800 1 16189953177493380538
13402501 40 18337683000044110561
14251757 17 18410007762944705465
17859628 37 17838640081666381326
19026451 147 17764277593286461879
19930381 70 18128811954723606327
20567600 347 18263343868050059973
238 59 18272646835869226238
35225 105 17753014419393707532
437795 51 18263087635424563109
4409770 3 18265355996289237622

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
7.39
4.98
2.07
4.21
0.06
-0.74
2.56
3.87
-1.75
-1.36
1.34
-1.26
2.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
740.919

> <PUBCHEM_SHAPE_VOLUME>
249.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
